View in EDS

The need to implement FAIR principles in biomolecular simulations.

Saved in:
Bibliographic Details
Title: The need to implement FAIR principles in biomolecular simulations.
Authors: Amaro RE; Department of Molecular Biology, University of California San Diego, La Jolla, CA, USA., Åqvist J; Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden., Bahar I; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA.; Department of Biochemistry and Cell Biology, Renaissance School of Medicine, Stony Brook University, Stony Brook, NY, USA., Battistini F; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain., Bellaiche A; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK., Beltran D; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain., Biggin PC; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK., Bonomi M; Institut Pasteur, Université Paris Cité, CNRS UMR 3528, Computational Structural Biology Unit, Paris, France., Bowman GR; Department of Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, PA, USA., Bryce RA; Division of Pharmacy and Optometry, University of Manchester, Manchester, UK., Bussi G; Scuola Internazionale Superiore di Studi Avanzati-SISSA, Trieste, Italy., Carloni P; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich, Germany.; Department of Physics and Universitätsklinikum, RWTH Aachen University, Aachen, Germany., Case DA; Department of Chemistry & Chemical Biology, Rutgers University, Piscataway, NJ, USA., Cavalli A; Istituto Italiano di Tecnologia, Drug Discovery and Development, Bologna, Italy.; Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland., Chang CA; Department of Chemistry, University of California, Riverside, CA, USA., Cheatham TE 3rd; Department of Medicinal Chemistry, College of Pharmacy, University of Utah, Salt Lake City, UT, USA., Cheung MS; Department of Physics, University of Washington, Seattle, Washington, USA.; Pacific Northwest National Laboratory, Richland, Washington, USA., Chipot C; LIA CNRS-UIUC, UMR 7019, Université de Lorraine, Vandœuvre-lès-Nancy, France.; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL, USA.; Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, IL, USA., Chong LT; Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA., Choudhary P; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK., Cisneros GA; Department of Chemistry and Biochemistry, University of Texas at Dallas, Richardson, TX, USA.; Department of Physics, University of Texas at Dallas, Richardson, TX, USA., Clementi C; Theoretical and Computational Biophysics, Department of Physics, Freie Universität Berlin, Berlin, Germany., Collepardo-Guevara R; Maxwell Centre, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge, UK.; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, UK.; Department of Genetics, University of Cambridge, Cambridge, UK., Coveney P; Centre for Computational Science, University College London, London, UK.; Institute for Informatics, University of Amsterdam, Amsterdam, Netherlands., Covino R; Institute of Computer Science, Goethe University Frankfurt, Frankfurt am Main, Germany.; Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany., Crawford TD; Molecular Sciences Software Institute, Blacksburg, VA, USA.; Department of Chemistry, Virginia Tech, Blacksburg, VA, USA., Dal Peraro M; Institute of Bioengineering, School of Life Sciences, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland., de Groot BL; Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany., Delemotte L; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden., De Vivo M; Laboratory of Molecular Modelling & Drug Discovery, Istituto Italiano di Tecnologia, Genoa, Italy., Essex JW; School of Chemistry and Chemical Engineering, University of Southampton, Southampton, UK., Fraternali F; Institute of Structural and Molecular Biology, University College London, London, UK., Gao J; Department of Chemistry, University of Minnesota, Minneapolis, MN, USA., Gelpí JL; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain.; Barcelona Supercomputing Center (BSC), Barcelona, Spain., Gervasio FL; Pharmaceutical Sciences, University of Geneva, Geneva, Switzerland.; Institute of Pharmaceutical Sciences of Western Switzerland, Geneva, Switzerland.; Chemistry Department, University College London, London, UK.; Swiss Bioinformatics Institute, Geneva, Switzerland., González-Nilo FD; Center for Bioinformatics and Integrative Biology (CBIB), Facultad Ciencias de la Vida, Universidad Andrés Bello, Santiago, Chile., Grubmüller H; Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Multidisciplinary Sciences, Göttingen, Germany., Guenza MG; Department of Chemistry and Biochemistry, University of Oregon, Eugene, OR, USA., Guzman HV; Institut de Ciència de Materials de Barcelona, CSIC, Barcelona, Spain., Harris S; School of Physics and Astronomy, University of Sheffield, Sheffield, UK., Head-Gordon T; Pitzer Theory Center and Departments of Chemistry, Bioengineering, Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA, USA., Hernandez R; Department of Chemistry, Johns Hopkins University, Baltimore, MD, USA., Hospital A; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain. adam.hospital@irbbarcelona.org.; Spanish National Institute of Bioinformatics (INB)/ELIXIR-ES, Barcelona, Spain. adam.hospital@irbbarcelona.org., Huang N; National Institute of Biological Sciences, Beijing, China., Huang X; Department of Chemistry, Data Science Institute, University of Wisconsin-Madison, Madison, WI, USA., Hummer G; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main, Germany.; Institute for Biophysics, Goethe University Frankfurt, Frankfurt am Main, Germany., Iglesias-Fernández J; NBD | Nostrum Biodiscovery, Barcelona, Spain., Jensen JH; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark., Jha S; Department of Electrical and Computer Engineering, Rutgers University, New Brunswick, NJ, USA., Jiao W; Ferrier Research Institute, Victoria University of Wellington, Wellington, New Zealand., Jorgensen WL; Department of Chemistry, Yale University, New Haven, CT, USA., Kamerlin SCL; Department of Chemistry, Lund University, Lund, Sweden.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USA., Khalid S; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK., Laughton C; School of Pharmacy and Centre for Biomolecular Sciences, University of Nottingham, Nottingham, UK., Levitt M; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, USA., Limongelli V; Euler Institute, Faculty of Biomedical Sciences, Università della Svizzera italiana (USI), Lugano, Switzerland., Lindahl E; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden.; Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Solna, Sweden., Lindorff-Larsen K; Structural Biology and NMR Laboratory & the Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Copenhagen, Denmark., Loverde S; Department of Chemistry, College of Staten Island, The City University of New York, New York, NY, USA., Lundborg M; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden., Luo YL; College of Pharmacy, Western University of Health Sciences, Pomona, CA, USA., Luque FJ; Institute of Biomedicine, University of Barcelona, Santa Coloma de Gramanet, Spain.; Institute of Theoretical and Computational Chemistry, University of Barcelona, Santa Coloma de Gramanet, Spain., Lynch CI; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK., MacKerell AD Jr; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA., Magistrato A; National Research Council-Institute of Material Foundry at Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy., Marrink SJ; Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, the Netherlands., Martin H; Centre for Computational Science, University College London, London, UK., McCammon JA; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, USA.; Department of Pharmacology, University of California, San Diego, La Jolla, CA, USA., Merz K; Lerner Research Institute Cleveland Clinic, Cleveland, OH, USA.; Department of Chemistry, Michigan State University, East Lansing, MI, USA., Moliner V; BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, Castellón, Spain., Mulholland AJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK., Murad S; Department of Chemical and Biological Engineering, Illinois Institute of Technology, Chicago, IL, USA., Naganathan AN; Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, India., Nangia S; Department of Biomedical and Chemical Engineering, Syracuse University, Syracuse, NY, USA., Noe F; Department of Physics, Freie Universität Berlin, Berlin, Germany.; Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany.; Department of Chemistry, Rice University, Houston, TX, USA.; Microsoft Research AI4Science, Berlin, Germany., Noy A; School of Physics, Engineering and Technology, University of York, York, UK., Oláh J; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Budapest, Hungary., O'Mara ML; Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland, Australia., Ondrechen MJ; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA., Onuchic JN; Department of Chemistry, Rice University, Houston, TX, USA.; Center for Theoretical Biological Physics, Rice University, Houston, TX, USA.; Department of Physics and Astronomy, Rice University, Houston, TX, USA.; Department of BioSciences, Rice University, Houston, TX, USA., Onufriev A; Department of Computer Science, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA.; Department of Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA.; Center for Soft Matter and Biological Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA., Osuna S; Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Girona, Spain.; Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain., Palermo G; Department of Chemistry, University of California, Riverside, CA, USA.; Department of Bioengineering, University of California Riverside, Riverside, CA, USA., Panchenko AR; Department of Pathology and Molecular Medicine, School of Medicine, Queen's University, Kingston, Ontario, Canada.; Department of Biology and Molecular Sciences, Queen's University, Kingston, Ontario, Canada.; School of Computing, Queen's University, Kingston, Ontario, Canada., Pantano S; Biomolecular Simulations Group, Institut Pasteur de Montevideo, Montevideo, Uruguay.; Bioinformatics Area, DETEMA, Faculty of Chemistry, Udelar, Montevideo, Uruguay., Parish C; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, VA, USA., Parrinello M; Atomistic Simulations, Italian Institute of Technology, Genova, Italy., Perez A; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, USA., Perez-Acle T; Computational Biology Lab, Fundación Ciencia & Vida, Santiago, Chile.; Facultad de Ingeniería, Universidad San Sebastián, Santiago, Chile., Perilla JR; Department of Chemistry and Biochemistry, University of Delaware, Newark, DE, USA., Pettitt BM; University of Texas Medical Branch, Galveston, TX, USA., Pietropaolo A; Dipartimento di Scienze della Salute, Università di Catanzaro, Catanzaro, Italy., Piquemal JP; Laboratory of Theoretical Chemistry, Department of Chemistry, Sorbonne University, Paris, France., Poma AB; Biosystems and Soft Matter Division, Institute of Fundamental Technological Research, Polish Academy of Sciences, Warsaw, Poland., Praprotnik M; Laboratory for Molecular Modeling, National Institute of Chemistry, Ljubljana, Slovenia.; Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Ljubljana, Slovenia., Ramos MJ; Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Porto, Portugal., Ren P; Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX, USA., Reuter N; Department of Chemistry, University of Bergen, Bergen, Norway.; Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway., Roitberg A; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, USA., Rosta E; Department of Physics and Astronomy, University College London, London, UK., Rovira C; Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain.; Departament de Química Inorgànica i Orgànica (Secció de Química Orgànica) and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Barcelona, Spain., Roux B; Department of Chemistry, University of Chicago, Chicago, IL, USA., Rothlisberger U; Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology (EPFL), Lausanne, Switzerland., Sanbonmatsu KY; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM, USA.; New Mexico Consortium, Los Alamos, NM, USA., Schlick T; Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, NY, USA.; Simons Center for Computational Physical Chemistry, New York University, New York, NY, USA., Shaytan AK; Department of Biology, Lomonosov Moscow State University, Moscow, Russia.; International Laboratory of Bioinformatics, AI and Digital Sciences Institute, Faculty of Computer Science, HSE University, Moscow, Russia., Simmerling C; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA.; Department of Chemistry, Stony Brook University, Stony Brook, NY, USA., Smith JC; Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, TN, USA., Sugita Y; Computational Biophysics Research Team, RIKEN Center for Computational Science, Kobe, Japan.; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Saitama, Japan.; Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan., Świderek K; BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, Castellón, Spain., Taiji M; Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan., Tao P; Department of Chemistry, O'Donnell Data Science and Research Computing Institute, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX, USA., Tieleman DP; Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, Calgary, Alberta, Canada., Tikhonova IG; School of Pharmacy, Queen's University Belfast, Belfast, UK., Tirado-Rives J; Department of Chemistry, Yale University, New Haven, CT, USA., Tuñón I; Departamento de Química Física, Universidad de Valencia, Burjassot, Spain., van der Kamp MW; School of Biochemistry, University of Bristol, Bristol, UK., van der Spoel D; Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden., Velankar S; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK., Voth GA; Department of Chemistry, Chicago Center for Theoretical Chemistry, Institute for Biophysical Dynamics, and James Franck Institute, The University of Chicago, Chicago, IL, USA., Wade R; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany., Warshel A; Department of Chemistry, University of Southern California, Los Angeles, CA, USA., Welborn VV; Department of Chemistry, Virginia Tech, Blacksburg, VA, USA.; Macromolecules Innovation Institute, Virginia Tech, Blacksburg, VA, USA., Wetmore SD; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta, Canada., Wheeler TJ; R. Ken Coit College of Pharmacy, University of Arizona, Tucson, Arizona, USA., Wong CF; Department of Chemistry and Biochemistry, University of Missouri-St. Louis, St. Louis, MO, USA., Yang LW; Institute of Bioinformatics and Structural Biology, National Tsing Hua University, Hsinchu, Taiwan., Zacharias M; Physics Department, Technical University of Munich, Garching, Germany., Orozco M; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain. modesto.orozco@irbbarcelona.org.; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain. modesto.orozco@irbbarcelona.org.
Source: Nature methods [Nat Methods] 2025 Apr; Vol. 22 (4), pp. 641-645.
Publication Type: Journal Article
Journal Info: Publisher: Nature Pub. Group Country of Publication: United States NLM ID: 101215604 Publication Model: Print Cited Medium: Internet ISSN: 1548-7105 (Electronic) Linking ISSN: 15487091 NLM ISO Abbreviation: Nat Methods Subsets: MEDLINE; In Process
Database: MEDLINE Ultimate
FullText Text:
  Availability: 0
Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 40175561
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: The need to implement FAIR principles in biomolecular simulations.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AU" term="%22Amaro+RE%22">Amaro RE</searchLink>; Department of Molecular Biology, University of California San Diego, La Jolla, CA, USA.<br /><searchLink fieldCode="AU" term="%22Åqvist+J%22">Åqvist J</searchLink>; Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden.<br /><searchLink fieldCode="AU" term="%22Bahar+I%22">Bahar I</searchLink>; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA.; Department of Biochemistry and Cell Biology, Renaissance School of Medicine, Stony Brook University, Stony Brook, NY, USA.<br /><searchLink fieldCode="AU" term="%22Battistini+F%22">Battistini F</searchLink>; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Bellaiche+A%22">Bellaiche A</searchLink>; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK.<br /><searchLink fieldCode="AU" term="%22Beltran+D%22">Beltran D</searchLink>; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Biggin+PC%22">Biggin PC</searchLink>; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Bonomi+M%22">Bonomi M</searchLink>; Institut Pasteur, Université Paris Cité, CNRS UMR 3528, Computational Structural Biology Unit, Paris, France.<br /><searchLink fieldCode="AU" term="%22Bowman+GR%22">Bowman GR</searchLink>; Department of Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, PA, USA.<br /><searchLink fieldCode="AU" term="%22Bryce+RA%22">Bryce RA</searchLink>; Division of Pharmacy and Optometry, University of Manchester, Manchester, UK.<br /><searchLink fieldCode="AU" term="%22Bussi+G%22">Bussi G</searchLink>; Scuola Internazionale Superiore di Studi Avanzati-SISSA, Trieste, Italy.<br /><searchLink fieldCode="AU" term="%22Carloni+P%22">Carloni P</searchLink>; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich, Germany.; Department of Physics and Universitätsklinikum, RWTH Aachen University, Aachen, Germany.<br /><searchLink fieldCode="AU" term="%22Case+DA%22">Case DA</searchLink>; Department of Chemistry & Chemical Biology, Rutgers University, Piscataway, NJ, USA.<br /><searchLink fieldCode="AU" term="%22Cavalli+A%22">Cavalli A</searchLink>; Istituto Italiano di Tecnologia, Drug Discovery and Development, Bologna, Italy.; Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.<br /><searchLink fieldCode="AU" term="%22Chang+CA%22">Chang CA</searchLink>; Department of Chemistry, University of California, Riverside, CA, USA.<br /><searchLink fieldCode="AU" term="%22Cheatham+TE+3rd%22">Cheatham TE 3rd</searchLink>; Department of Medicinal Chemistry, College of Pharmacy, University of Utah, Salt Lake City, UT, USA.<br /><searchLink fieldCode="AU" term="%22Cheung+MS%22">Cheung MS</searchLink>; Department of Physics, University of Washington, Seattle, Washington, USA.; Pacific Northwest National Laboratory, Richland, Washington, USA.<br /><searchLink fieldCode="AU" term="%22Chipot+C%22">Chipot C</searchLink>; LIA CNRS-UIUC, UMR 7019, Université de Lorraine, Vandœuvre-lès-Nancy, France.; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL, USA.; Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, IL, USA.<br /><searchLink fieldCode="AU" term="%22Chong+LT%22">Chong LT</searchLink>; Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA.<br /><searchLink fieldCode="AU" term="%22Choudhary+P%22">Choudhary P</searchLink>; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK.<br /><searchLink fieldCode="AU" term="%22Cisneros+GA%22">Cisneros GA</searchLink>; Department of Chemistry and Biochemistry, University of Texas at Dallas, Richardson, TX, USA.; Department of Physics, University of Texas at Dallas, Richardson, TX, USA.<br /><searchLink fieldCode="AU" term="%22Clementi+C%22">Clementi C</searchLink>; Theoretical and Computational Biophysics, Department of Physics, Freie Universität Berlin, Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Collepardo-Guevara+R%22">Collepardo-Guevara R</searchLink>; Maxwell Centre, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge, UK.; Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, UK.; Department of Genetics, University of Cambridge, Cambridge, UK.<br /><searchLink fieldCode="AU" term="%22Coveney+P%22">Coveney P</searchLink>; Centre for Computational Science, University College London, London, UK.; Institute for Informatics, University of Amsterdam, Amsterdam, Netherlands.<br /><searchLink fieldCode="AU" term="%22Covino+R%22">Covino R</searchLink>; Institute of Computer Science, Goethe University Frankfurt, Frankfurt am Main, Germany.; Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany.<br /><searchLink fieldCode="AU" term="%22Crawford+TD%22">Crawford TD</searchLink>; Molecular Sciences Software Institute, Blacksburg, VA, USA.; Department of Chemistry, Virginia Tech, Blacksburg, VA, USA.<br /><searchLink fieldCode="AU" term="%22Dal+Peraro+M%22">Dal Peraro M</searchLink>; Institute of Bioengineering, School of Life Sciences, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.<br /><searchLink fieldCode="AU" term="%22de+Groot+BL%22">de Groot BL</searchLink>; Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany.<br /><searchLink fieldCode="AU" term="%22Delemotte+L%22">Delemotte L</searchLink>; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden.<br /><searchLink fieldCode="AU" term="%22De+Vivo+M%22">De Vivo M</searchLink>; Laboratory of Molecular Modelling & Drug Discovery, Istituto Italiano di Tecnologia, Genoa, Italy.<br /><searchLink fieldCode="AU" term="%22Essex+JW%22">Essex JW</searchLink>; School of Chemistry and Chemical Engineering, University of Southampton, Southampton, UK.<br /><searchLink fieldCode="AU" term="%22Fraternali+F%22">Fraternali F</searchLink>; Institute of Structural and Molecular Biology, University College London, London, UK.<br /><searchLink fieldCode="AU" term="%22Gao+J%22">Gao J</searchLink>; Department of Chemistry, University of Minnesota, Minneapolis, MN, USA.<br /><searchLink fieldCode="AU" term="%22Gelpí+JL%22">Gelpí JL</searchLink>; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain.; Barcelona Supercomputing Center (BSC), Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Gervasio+FL%22">Gervasio FL</searchLink>; Pharmaceutical Sciences, University of Geneva, Geneva, Switzerland.; Institute of Pharmaceutical Sciences of Western Switzerland, Geneva, Switzerland.; Chemistry Department, University College London, London, UK.; Swiss Bioinformatics Institute, Geneva, Switzerland.<br /><searchLink fieldCode="AU" term="%22González-Nilo+FD%22">González-Nilo FD</searchLink>; Center for Bioinformatics and Integrative Biology (CBIB), Facultad Ciencias de la Vida, Universidad Andrés Bello, Santiago, Chile.<br /><searchLink fieldCode="AU" term="%22Grubmüller+H%22">Grubmüller H</searchLink>; Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Multidisciplinary Sciences, Göttingen, Germany.<br /><searchLink fieldCode="AU" term="%22Guenza+MG%22">Guenza MG</searchLink>; Department of Chemistry and Biochemistry, University of Oregon, Eugene, OR, USA.<br /><searchLink fieldCode="AU" term="%22Guzman+HV%22">Guzman HV</searchLink>; Institut de Ciència de Materials de Barcelona, CSIC, Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Harris+S%22">Harris S</searchLink>; School of Physics and Astronomy, University of Sheffield, Sheffield, UK.<br /><searchLink fieldCode="AU" term="%22Head-Gordon+T%22">Head-Gordon T</searchLink>; Pitzer Theory Center and Departments of Chemistry, Bioengineering, Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA, USA.<br /><searchLink fieldCode="AU" term="%22Hernandez+R%22">Hernandez R</searchLink>; Department of Chemistry, Johns Hopkins University, Baltimore, MD, USA.<br /><searchLink fieldCode="AU" term="%22Hospital+A%22">Hospital A</searchLink>; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain. adam.hospital@irbbarcelona.org.; Spanish National Institute of Bioinformatics (INB)/ELIXIR-ES, Barcelona, Spain. adam.hospital@irbbarcelona.org.<br /><searchLink fieldCode="AU" term="%22Huang+N%22">Huang N</searchLink>; National Institute of Biological Sciences, Beijing, China.<br /><searchLink fieldCode="AU" term="%22Huang+X%22">Huang X</searchLink>; Department of Chemistry, Data Science Institute, University of Wisconsin-Madison, Madison, WI, USA.<br /><searchLink fieldCode="AU" term="%22Hummer+G%22">Hummer G</searchLink>; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main, Germany.; Institute for Biophysics, Goethe University Frankfurt, Frankfurt am Main, Germany.<br /><searchLink fieldCode="AU" term="%22Iglesias-Fernández+J%22">Iglesias-Fernández J</searchLink>; NBD | Nostrum Biodiscovery, Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Jensen+JH%22">Jensen JH</searchLink>; Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.<br /><searchLink fieldCode="AU" term="%22Jha+S%22">Jha S</searchLink>; Department of Electrical and Computer Engineering, Rutgers University, New Brunswick, NJ, USA.<br /><searchLink fieldCode="AU" term="%22Jiao+W%22">Jiao W</searchLink>; Ferrier Research Institute, Victoria University of Wellington, Wellington, New Zealand.<br /><searchLink fieldCode="AU" term="%22Jorgensen+WL%22">Jorgensen WL</searchLink>; Department of Chemistry, Yale University, New Haven, CT, USA.<br /><searchLink fieldCode="AU" term="%22Kamerlin+SCL%22">Kamerlin SCL</searchLink>; Department of Chemistry, Lund University, Lund, Sweden.; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USA.<br /><searchLink fieldCode="AU" term="%22Khalid+S%22">Khalid S</searchLink>; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22Laughton+C%22">Laughton C</searchLink>; School of Pharmacy and Centre for Biomolecular Sciences, University of Nottingham, Nottingham, UK.<br /><searchLink fieldCode="AU" term="%22Levitt+M%22">Levitt M</searchLink>; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, USA.<br /><searchLink fieldCode="AU" term="%22Limongelli+V%22">Limongelli V</searchLink>; Euler Institute, Faculty of Biomedical Sciences, Università della Svizzera italiana (USI), Lugano, Switzerland.<br /><searchLink fieldCode="AU" term="%22Lindahl+E%22">Lindahl E</searchLink>; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden.; Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Solna, Sweden.<br /><searchLink fieldCode="AU" term="%22Lindorff-Larsen+K%22">Lindorff-Larsen K</searchLink>; Structural Biology and NMR Laboratory & the Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Copenhagen, Denmark.<br /><searchLink fieldCode="AU" term="%22Loverde+S%22">Loverde S</searchLink>; Department of Chemistry, College of Staten Island, The City University of New York, New York, NY, USA.<br /><searchLink fieldCode="AU" term="%22Lundborg+M%22">Lundborg M</searchLink>; Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden.<br /><searchLink fieldCode="AU" term="%22Luo+YL%22">Luo YL</searchLink>; College of Pharmacy, Western University of Health Sciences, Pomona, CA, USA.<br /><searchLink fieldCode="AU" term="%22Luque+FJ%22">Luque FJ</searchLink>; Institute of Biomedicine, University of Barcelona, Santa Coloma de Gramanet, Spain.; Institute of Theoretical and Computational Chemistry, University of Barcelona, Santa Coloma de Gramanet, Spain.<br /><searchLink fieldCode="AU" term="%22Lynch+CI%22">Lynch CI</searchLink>; Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK.<br /><searchLink fieldCode="AU" term="%22MacKerell+AD+Jr%22">MacKerell AD Jr</searchLink>; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA.<br /><searchLink fieldCode="AU" term="%22Magistrato+A%22">Magistrato A</searchLink>; National Research Council-Institute of Material Foundry at Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy.<br /><searchLink fieldCode="AU" term="%22Marrink+SJ%22">Marrink SJ</searchLink>; Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, the Netherlands.<br /><searchLink fieldCode="AU" term="%22Martin+H%22">Martin H</searchLink>; Centre for Computational Science, University College London, London, UK.<br /><searchLink fieldCode="AU" term="%22McCammon+JA%22">McCammon JA</searchLink>; Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, USA.; Department of Pharmacology, University of California, San Diego, La Jolla, CA, USA.<br /><searchLink fieldCode="AU" term="%22Merz+K%22">Merz K</searchLink>; Lerner Research Institute Cleveland Clinic, Cleveland, OH, USA.; Department of Chemistry, Michigan State University, East Lansing, MI, USA.<br /><searchLink fieldCode="AU" term="%22Moliner+V%22">Moliner V</searchLink>; BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, Castellón, Spain.<br /><searchLink fieldCode="AU" term="%22Mulholland+AJ%22">Mulholland AJ</searchLink>; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.<br /><searchLink fieldCode="AU" term="%22Murad+S%22">Murad S</searchLink>; Department of Chemical and Biological Engineering, Illinois Institute of Technology, Chicago, IL, USA.<br /><searchLink fieldCode="AU" term="%22Naganathan+AN%22">Naganathan AN</searchLink>; Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, India.<br /><searchLink fieldCode="AU" term="%22Nangia+S%22">Nangia S</searchLink>; Department of Biomedical and Chemical Engineering, Syracuse University, Syracuse, NY, USA.<br /><searchLink fieldCode="AU" term="%22Noe+F%22">Noe F</searchLink>; Department of Physics, Freie Universität Berlin, Berlin, Germany.; Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany.; Department of Chemistry, Rice University, Houston, TX, USA.; Microsoft Research AI4Science, Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Noy+A%22">Noy A</searchLink>; School of Physics, Engineering and Technology, University of York, York, UK.<br /><searchLink fieldCode="AU" term="%22Oláh+J%22">Oláh J</searchLink>; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Budapest, Hungary.<br /><searchLink fieldCode="AU" term="%22O'Mara+ML%22">O'Mara ML</searchLink>; Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland, Australia.<br /><searchLink fieldCode="AU" term="%22Ondrechen+MJ%22">Ondrechen MJ</searchLink>; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA.<br /><searchLink fieldCode="AU" term="%22Onuchic+JN%22">Onuchic JN</searchLink>; Department of Chemistry, Rice University, Houston, TX, USA.; Center for Theoretical Biological Physics, Rice University, Houston, TX, USA.; Department of Physics and Astronomy, Rice University, Houston, TX, USA.; Department of BioSciences, Rice University, Houston, TX, USA.<br /><searchLink fieldCode="AU" term="%22Onufriev+A%22">Onufriev A</searchLink>; Department of Computer Science, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA.; Department of Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA.; Center for Soft Matter and Biological Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA.<br /><searchLink fieldCode="AU" term="%22Osuna+S%22">Osuna S</searchLink>; Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Girona, Spain.; Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Palermo+G%22">Palermo G</searchLink>; Department of Chemistry, University of California, Riverside, CA, USA.; Department of Bioengineering, University of California Riverside, Riverside, CA, USA.<br /><searchLink fieldCode="AU" term="%22Panchenko+AR%22">Panchenko AR</searchLink>; Department of Pathology and Molecular Medicine, School of Medicine, Queen's University, Kingston, Ontario, Canada.; Department of Biology and Molecular Sciences, Queen's University, Kingston, Ontario, Canada.; School of Computing, Queen's University, Kingston, Ontario, Canada.<br /><searchLink fieldCode="AU" term="%22Pantano+S%22">Pantano S</searchLink>; Biomolecular Simulations Group, Institut Pasteur de Montevideo, Montevideo, Uruguay.; Bioinformatics Area, DETEMA, Faculty of Chemistry, Udelar, Montevideo, Uruguay.<br /><searchLink fieldCode="AU" term="%22Parish+C%22">Parish C</searchLink>; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, VA, USA.<br /><searchLink fieldCode="AU" term="%22Parrinello+M%22">Parrinello M</searchLink>; Atomistic Simulations, Italian Institute of Technology, Genova, Italy.<br /><searchLink fieldCode="AU" term="%22Perez+A%22">Perez A</searchLink>; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, USA.<br /><searchLink fieldCode="AU" term="%22Perez-Acle+T%22">Perez-Acle T</searchLink>; Computational Biology Lab, Fundación Ciencia & Vida, Santiago, Chile.; Facultad de Ingeniería, Universidad San Sebastián, Santiago, Chile.<br /><searchLink fieldCode="AU" term="%22Perilla+JR%22">Perilla JR</searchLink>; Department of Chemistry and Biochemistry, University of Delaware, Newark, DE, USA.<br /><searchLink fieldCode="AU" term="%22Pettitt+BM%22">Pettitt BM</searchLink>; University of Texas Medical Branch, Galveston, TX, USA.<br /><searchLink fieldCode="AU" term="%22Pietropaolo+A%22">Pietropaolo A</searchLink>; Dipartimento di Scienze della Salute, Università di Catanzaro, Catanzaro, Italy.<br /><searchLink fieldCode="AU" term="%22Piquemal+JP%22">Piquemal JP</searchLink>; Laboratory of Theoretical Chemistry, Department of Chemistry, Sorbonne University, Paris, France.<br /><searchLink fieldCode="AU" term="%22Poma+AB%22">Poma AB</searchLink>; Biosystems and Soft Matter Division, Institute of Fundamental Technological Research, Polish Academy of Sciences, Warsaw, Poland.<br /><searchLink fieldCode="AU" term="%22Praprotnik+M%22">Praprotnik M</searchLink>; Laboratory for Molecular Modeling, National Institute of Chemistry, Ljubljana, Slovenia.; Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Ljubljana, Slovenia.<br /><searchLink fieldCode="AU" term="%22Ramos+MJ%22">Ramos MJ</searchLink>; Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Porto, Portugal.<br /><searchLink fieldCode="AU" term="%22Ren+P%22">Ren P</searchLink>; Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX, USA.<br /><searchLink fieldCode="AU" term="%22Reuter+N%22">Reuter N</searchLink>; Department of Chemistry, University of Bergen, Bergen, Norway.; Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway.<br /><searchLink fieldCode="AU" term="%22Roitberg+A%22">Roitberg A</searchLink>; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, USA.<br /><searchLink fieldCode="AU" term="%22Rosta+E%22">Rosta E</searchLink>; Department of Physics and Astronomy, University College London, London, UK.<br /><searchLink fieldCode="AU" term="%22Rovira+C%22">Rovira C</searchLink>; Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain.; Departament de Química Inorgànica i Orgànica (Secció de Química Orgànica) and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Barcelona, Spain.<br /><searchLink fieldCode="AU" term="%22Roux+B%22">Roux B</searchLink>; Department of Chemistry, University of Chicago, Chicago, IL, USA.<br /><searchLink fieldCode="AU" term="%22Rothlisberger+U%22">Rothlisberger U</searchLink>; Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology (EPFL), Lausanne, Switzerland.<br /><searchLink fieldCode="AU" term="%22Sanbonmatsu+KY%22">Sanbonmatsu KY</searchLink>; Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM, USA.; New Mexico Consortium, Los Alamos, NM, USA.<br /><searchLink fieldCode="AU" term="%22Schlick+T%22">Schlick T</searchLink>; Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, NY, USA.; Simons Center for Computational Physical Chemistry, New York University, New York, NY, USA.<br /><searchLink fieldCode="AU" term="%22Shaytan+AK%22">Shaytan AK</searchLink>; Department of Biology, Lomonosov Moscow State University, Moscow, Russia.; International Laboratory of Bioinformatics, AI and Digital Sciences Institute, Faculty of Computer Science, HSE University, Moscow, Russia.<br /><searchLink fieldCode="AU" term="%22Simmerling+C%22">Simmerling C</searchLink>; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA.; Department of Chemistry, Stony Brook University, Stony Brook, NY, USA.<br /><searchLink fieldCode="AU" term="%22Smith+JC%22">Smith JC</searchLink>; Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, TN, USA.<br /><searchLink fieldCode="AU" term="%22Sugita+Y%22">Sugita Y</searchLink>; Computational Biophysics Research Team, RIKEN Center for Computational Science, Kobe, Japan.; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Saitama, Japan.; Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan.<br /><searchLink fieldCode="AU" term="%22Świderek+K%22">Świderek K</searchLink>; BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, Castellón, Spain.<br /><searchLink fieldCode="AU" term="%22Taiji+M%22">Taiji M</searchLink>; Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan.<br /><searchLink fieldCode="AU" term="%22Tao+P%22">Tao P</searchLink>; Department of Chemistry, O'Donnell Data Science and Research Computing Institute, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX, USA.<br /><searchLink fieldCode="AU" term="%22Tieleman+DP%22">Tieleman DP</searchLink>; Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, Calgary, Alberta, Canada.<br /><searchLink fieldCode="AU" term="%22Tikhonova+IG%22">Tikhonova IG</searchLink>; School of Pharmacy, Queen's University Belfast, Belfast, UK.<br /><searchLink fieldCode="AU" term="%22Tirado-Rives+J%22">Tirado-Rives J</searchLink>; Department of Chemistry, Yale University, New Haven, CT, USA.<br /><searchLink fieldCode="AU" term="%22Tuñón+I%22">Tuñón I</searchLink>; Departamento de Química Física, Universidad de Valencia, Burjassot, Spain.<br /><searchLink fieldCode="AU" term="%22van+der+Kamp+MW%22">van der Kamp MW</searchLink>; School of Biochemistry, University of Bristol, Bristol, UK.<br /><searchLink fieldCode="AU" term="%22van+der+Spoel+D%22">van der Spoel D</searchLink>; Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden.<br /><searchLink fieldCode="AU" term="%22Velankar+S%22">Velankar S</searchLink>; European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK.<br /><searchLink fieldCode="AU" term="%22Voth+GA%22">Voth GA</searchLink>; Department of Chemistry, Chicago Center for Theoretical Chemistry, Institute for Biophysical Dynamics, and James Franck Institute, The University of Chicago, Chicago, IL, USA.<br /><searchLink fieldCode="AU" term="%22Wade+R%22">Wade R</searchLink>; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany.<br /><searchLink fieldCode="AU" term="%22Warshel+A%22">Warshel A</searchLink>; Department of Chemistry, University of Southern California, Los Angeles, CA, USA.<br /><searchLink fieldCode="AU" term="%22Welborn+VV%22">Welborn VV</searchLink>; Department of Chemistry, Virginia Tech, Blacksburg, VA, USA.; Macromolecules Innovation Institute, Virginia Tech, Blacksburg, VA, USA.<br /><searchLink fieldCode="AU" term="%22Wetmore+SD%22">Wetmore SD</searchLink>; Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta, Canada.<br /><searchLink fieldCode="AU" term="%22Wheeler+TJ%22">Wheeler TJ</searchLink>; R. Ken Coit College of Pharmacy, University of Arizona, Tucson, Arizona, USA.<br /><searchLink fieldCode="AU" term="%22Wong+CF%22">Wong CF</searchLink>; Department of Chemistry and Biochemistry, University of Missouri-St. Louis, St. Louis, MO, USA.<br /><searchLink fieldCode="AU" term="%22Yang+LW%22">Yang LW</searchLink>; Institute of Bioinformatics and Structural Biology, National Tsing Hua University, Hsinchu, Taiwan.<br /><searchLink fieldCode="AU" term="%22Zacharias+M%22">Zacharias M</searchLink>; Physics Department, Technical University of Munich, Garching, Germany.<br /><searchLink fieldCode="AU" term="%22Orozco+M%22">Orozco M</searchLink>; Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain. modesto.orozco@irbbarcelona.org.; Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain. modesto.orozco@irbbarcelona.org.
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22101215604%22">Nature methods</searchLink> [Nat Methods] 2025 Apr; Vol. 22 (4), pp. 641-645.
– Name: TypePub
  Label: Publication Type
  Group: TypPub
  Data: Journal Article
– Name: TitleSource
  Label: Journal Info
  Group: Src
  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Nature+Pub%2E+Group%22">Nature Pub. Group </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101215604 <i>Publication Model: </i>Print <i>Cited Medium: </i>Internet <i>ISSN: </i>1548-7105 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215487091%22">15487091 </searchLink><i>NLM ISO Abbreviation: </i>Nat Methods <i>Subsets: </i>MEDLINE; In Process
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=40175561
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1038/s41592-025-02635-0
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        StartPage: 641
    Titles:
      – TitleFull: The need to implement FAIR principles in biomolecular simulations.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Amaro RE
      – PersonEntity:
          Name:
            NameFull: Åqvist J
      – PersonEntity:
          Name:
            NameFull: Bahar I
      – PersonEntity:
          Name:
            NameFull: Battistini F
      – PersonEntity:
          Name:
            NameFull: Bellaiche A
      – PersonEntity:
          Name:
            NameFull: Beltran D
      – PersonEntity:
          Name:
            NameFull: Biggin PC
      – PersonEntity:
          Name:
            NameFull: Bonomi M
      – PersonEntity:
          Name:
            NameFull: Bowman GR
      – PersonEntity:
          Name:
            NameFull: Bryce RA
      – PersonEntity:
          Name:
            NameFull: Bussi G
      – PersonEntity:
          Name:
            NameFull: Carloni P
      – PersonEntity:
          Name:
            NameFull: Case DA
      – PersonEntity:
          Name:
            NameFull: Cavalli A
      – PersonEntity:
          Name:
            NameFull: Chang CA
      – PersonEntity:
          Name:
            NameFull: Cheatham TE 3rd
      – PersonEntity:
          Name:
            NameFull: Cheung MS
      – PersonEntity:
          Name:
            NameFull: Chipot C
      – PersonEntity:
          Name:
            NameFull: Chong LT
      – PersonEntity:
          Name:
            NameFull: Choudhary P
      – PersonEntity:
          Name:
            NameFull: Cisneros GA
      – PersonEntity:
          Name:
            NameFull: Clementi C
      – PersonEntity:
          Name:
            NameFull: Collepardo-Guevara R
      – PersonEntity:
          Name:
            NameFull: Coveney P
      – PersonEntity:
          Name:
            NameFull: Covino R
      – PersonEntity:
          Name:
            NameFull: Crawford TD
      – PersonEntity:
          Name:
            NameFull: Dal Peraro M
      – PersonEntity:
          Name:
            NameFull: de Groot BL
      – PersonEntity:
          Name:
            NameFull: Delemotte L
      – PersonEntity:
          Name:
            NameFull: De Vivo M
      – PersonEntity:
          Name:
            NameFull: Essex JW
      – PersonEntity:
          Name:
            NameFull: Fraternali F
      – PersonEntity:
          Name:
            NameFull: Gao J
      – PersonEntity:
          Name:
            NameFull: Gelpí JL
      – PersonEntity:
          Name:
            NameFull: Gervasio FL
      – PersonEntity:
          Name:
            NameFull: González-Nilo FD
      – PersonEntity:
          Name:
            NameFull: Grubmüller H
      – PersonEntity:
          Name:
            NameFull: Guenza MG
      – PersonEntity:
          Name:
            NameFull: Guzman HV
      – PersonEntity:
          Name:
            NameFull: Harris S
      – PersonEntity:
          Name:
            NameFull: Head-Gordon T
      – PersonEntity:
          Name:
            NameFull: Hernandez R
      – PersonEntity:
          Name:
            NameFull: Hospital A
      – PersonEntity:
          Name:
            NameFull: Huang N
      – PersonEntity:
          Name:
            NameFull: Huang X
      – PersonEntity:
          Name:
            NameFull: Hummer G
      – PersonEntity:
          Name:
            NameFull: Iglesias-Fernández J
      – PersonEntity:
          Name:
            NameFull: Jensen JH
      – PersonEntity:
          Name:
            NameFull: Jha S
      – PersonEntity:
          Name:
            NameFull: Jiao W
      – PersonEntity:
          Name:
            NameFull: Jorgensen WL
      – PersonEntity:
          Name:
            NameFull: Kamerlin SCL
      – PersonEntity:
          Name:
            NameFull: Khalid S
      – PersonEntity:
          Name:
            NameFull: Laughton C
      – PersonEntity:
          Name:
            NameFull: Levitt M
      – PersonEntity:
          Name:
            NameFull: Limongelli V
      – PersonEntity:
          Name:
            NameFull: Lindahl E
      – PersonEntity:
          Name:
            NameFull: Lindorff-Larsen K
      – PersonEntity:
          Name:
            NameFull: Loverde S
      – PersonEntity:
          Name:
            NameFull: Lundborg M
      – PersonEntity:
          Name:
            NameFull: Luo YL
      – PersonEntity:
          Name:
            NameFull: Luque FJ
      – PersonEntity:
          Name:
            NameFull: Lynch CI
      – PersonEntity:
          Name:
            NameFull: MacKerell AD Jr
      – PersonEntity:
          Name:
            NameFull: Magistrato A
      – PersonEntity:
          Name:
            NameFull: Marrink SJ
      – PersonEntity:
          Name:
            NameFull: Martin H
      – PersonEntity:
          Name:
            NameFull: McCammon JA
      – PersonEntity:
          Name:
            NameFull: Merz K
      – PersonEntity:
          Name:
            NameFull: Moliner V
      – PersonEntity:
          Name:
            NameFull: Mulholland AJ
      – PersonEntity:
          Name:
            NameFull: Murad S
      – PersonEntity:
          Name:
            NameFull: Naganathan AN
      – PersonEntity:
          Name:
            NameFull: Nangia S
      – PersonEntity:
          Name:
            NameFull: Noe F
      – PersonEntity:
          Name:
            NameFull: Noy A
      – PersonEntity:
          Name:
            NameFull: Oláh J
      – PersonEntity:
          Name:
            NameFull: O'Mara ML
      – PersonEntity:
          Name:
            NameFull: Ondrechen MJ
      – PersonEntity:
          Name:
            NameFull: Onuchic JN
      – PersonEntity:
          Name:
            NameFull: Onufriev A
      – PersonEntity:
          Name:
            NameFull: Osuna S
      – PersonEntity:
          Name:
            NameFull: Palermo G
      – PersonEntity:
          Name:
            NameFull: Panchenko AR
      – PersonEntity:
          Name:
            NameFull: Pantano S
      – PersonEntity:
          Name:
            NameFull: Parish C
      – PersonEntity:
          Name:
            NameFull: Parrinello M
      – PersonEntity:
          Name:
            NameFull: Perez A
      – PersonEntity:
          Name:
            NameFull: Perez-Acle T
      – PersonEntity:
          Name:
            NameFull: Perilla JR
      – PersonEntity:
          Name:
            NameFull: Pettitt BM
      – PersonEntity:
          Name:
            NameFull: Pietropaolo A
      – PersonEntity:
          Name:
            NameFull: Piquemal JP
      – PersonEntity:
          Name:
            NameFull: Poma AB
      – PersonEntity:
          Name:
            NameFull: Praprotnik M
      – PersonEntity:
          Name:
            NameFull: Ramos MJ
      – PersonEntity:
          Name:
            NameFull: Ren P
      – PersonEntity:
          Name:
            NameFull: Reuter N
      – PersonEntity:
          Name:
            NameFull: Roitberg A
      – PersonEntity:
          Name:
            NameFull: Rosta E
      – PersonEntity:
          Name:
            NameFull: Rovira C
      – PersonEntity:
          Name:
            NameFull: Roux B
      – PersonEntity:
          Name:
            NameFull: Rothlisberger U
      – PersonEntity:
          Name:
            NameFull: Sanbonmatsu KY
      – PersonEntity:
          Name:
            NameFull: Schlick T
      – PersonEntity:
          Name:
            NameFull: Shaytan AK
      – PersonEntity:
          Name:
            NameFull: Simmerling C
      – PersonEntity:
          Name:
            NameFull: Smith JC
      – PersonEntity:
          Name:
            NameFull: Sugita Y
      – PersonEntity:
          Name:
            NameFull: Świderek K
      – PersonEntity:
          Name:
            NameFull: Taiji M
      – PersonEntity:
          Name:
            NameFull: Tao P
      – PersonEntity:
          Name:
            NameFull: Tieleman DP
      – PersonEntity:
          Name:
            NameFull: Tikhonova IG
      – PersonEntity:
          Name:
            NameFull: Tirado-Rives J
      – PersonEntity:
          Name:
            NameFull: Tuñón I
      – PersonEntity:
          Name:
            NameFull: van der Kamp MW
      – PersonEntity:
          Name:
            NameFull: van der Spoel D
      – PersonEntity:
          Name:
            NameFull: Velankar S
      – PersonEntity:
          Name:
            NameFull: Voth GA
      – PersonEntity:
          Name:
            NameFull: Wade R
      – PersonEntity:
          Name:
            NameFull: Warshel A
      – PersonEntity:
          Name:
            NameFull: Welborn VV
      – PersonEntity:
          Name:
            NameFull: Wetmore SD
      – PersonEntity:
          Name:
            NameFull: Wheeler TJ
      – PersonEntity:
          Name:
            NameFull: Wong CF
      – PersonEntity:
          Name:
            NameFull: Yang LW
      – PersonEntity:
          Name:
            NameFull: Zacharias M
      – PersonEntity:
          Name:
            NameFull: Orozco M
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 04
              Text: 2025 Apr
              Type: published
              Y: 2025
          Identifiers:
            – Type: issn-electronic
              Value: 1548-7105
          Numbering:
            – Type: volume
              Value: 22
            – Type: issue
              Value: 4
          Titles:
            – TitleFull: Nature methods
              Type: main
ResultId 1