Search Results - "Mey ASJS"

Tyrosine kinases sample unique activation ensembles.

Authors: Zhu Y Degiacomi MT Mey ASJS et al.

Source: BioRxiv : the preprint server for biology [bioRxiv] 2026 Jul 01. Date of Electronic Publication: 2026 Jul 01.

Publication Type: Journal Article; Preprint

Journal Info: Country of Publication: United States NLM ID: 101680187 Publication Model: Electronic Cited Medium: Internet ISSN: 2692-8205 (Electronic) Linking ISSN: 26928205 NLM ISO Abbreviation: bioRxiv Subsets: PubMed not MEDLINE

Molecular driving force of a small molecule-induced protein disorder-order transition.

Authors: Mendoza-Martinez, Cesar Gupta, Arun A. Llabrés, Salomé et al.

Source: Communications Chemistry. 1/14/2026, Vol. 9 Issue 1, p1-10. 10p.

Predicting Affinity Through Homology (PATH): Interpretable binding affinity prediction with persistent homology.

Authors: Long, Yuxi Donald, Bruce R.

Source: PLoS Computational Biology. 6/27/2025, Vol. 21 Issue 6, p1-27. 27p.

Accurate predictions of protein mutational effects accelerated with a hybrid-topology free energy protocol.

Authors: Koenekoop, Lucien van de Brug, Nadine Jespers, Willem et al.

Source: Communications Chemistry. 11/20/2025, Vol. 8 Issue 1, p1-15. 15p.

Calculated hydration free energies become less accurate with increases in molecular weight.

Authors: Ivanov, Stefan M.¹ (AUTHOR) sivanov@ddg-pharmfac.net

Source: PLoS ONE. 9/19/2024, Vol. 19 Issue 9, p1-18. 18p.

An open-source molecular builder and free energy preparation workflow.

Authors: Bieniek, Mateusz K. Cree, Ben Pirie, Rachael et al.

Source: Communications Chemistry. 10/27/2022, Vol. 5 Issue 1, p1-9. 9p.

Self-organized emergence of folded protein-like network structures from geometric constraints.

Authors: Molkenthin N Mühle S Mey ASJS et al.

Source: PloS one [PLoS One] 2020 Feb 27; Vol. 15 (2), pp. e0229230. Date of Electronic Publication: 2020 Feb 27 (Print Publication: 2020).

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

An overview of the SAMPL8 host–guest binding challenge.

Authors: Amezcua, Martin Setiadi, Jeffry Ge, Yunhui et al.

Source: Journal of Computer-Aided Molecular Design; Oct2022, Vol. 36 Issue 10, p707-734, 28p

RelCalc: symbolic evaluation of BWR theory relaxation rates in python, applications to TROSY effects in AX[Formula: see text] spin systems.

Authors: Eaton J Stedman D Baldwin AJ

Source: Journal of biomolecular NMR [J Biomol NMR] 2026 Jun 29; Vol. 80 (1). Date of Electronic Publication: 2026 Jun 29.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 9110829 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-5001 (Electronic) Linking ISSN: 09252738 NLM ISO Abbreviation: J Biomol NMR Subsets: MEDLINE

Quantum mechanics in drug design: Progress, challenges, and future frontiers.

Authors: Niazi, Sarfaraz K.¹ (AUTHOR) sniazi3@uic.edu

Source: Communicative & Integrative Biology. Dec2026, Vol. 19 Issue 1, p1-17. 17p.

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.

Authors: Granadino-Roldán JM Mey ASJS Pérez González JJ et al.

Source: PloS one [PLoS One] 2019 Mar 12; Vol. 14 (3), pp. e0213217. Date of Electronic Publication: 2019 Mar 12 (Print Publication: 2019).

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

mRNA interactions with disordered regions control protein activity.

Authors: Luo Y Pratihar S Horste EH et al.

Source: BioRxiv : the preprint server for biology [bioRxiv] 2023 Feb 18. Date of Electronic Publication: 2023 Feb 18.

Publication Type: Preprint; Journal Article

Journal Info: Country of Publication: United States NLM ID: 101680187 Publication Model: Electronic Cited Medium: Internet ISSN: 2692-8205 (Electronic) Linking ISSN: 26928205 NLM ISO Abbreviation: bioRxiv Subsets: PubMed not MEDLINE

SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.

Authors: Fındık, Basak Koca Haslak, Zeynep Pinar Arslan, Evrim et al.

Source: Journal of Computer-Aided Molecular Design; Jul2021, Vol. 35 Issue 7, p841-851, 11p

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.

Authors: Khalak, Yuriy Tresadern, Gary de Groot, Bert L. et al.

Source: Journal of Computer-Aided Molecular Design; 2021, Vol. 35 Issue 1, p49-61, 13p

Free energy calculations in molecular modeling: from classical methods to machine learning.

Authors: Purohit A; Mumbai, India. apoorva.pur@gmail.com.

Source: Journal of molecular modeling [J Mol Model] 2026 Mar 28; Vol. 32 (4). Date of Electronic Publication: 2026 Mar 28.

Publication Type: Journal Article; Review

Journal Info: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE; PubMed not MEDLINE

Molecular embedding-based algorithm selection in protein-ligand docking.

Authors: Wang JB Cao S Wu H et al.

Source: Journal of cheminformatics [J Cheminform] 2026 Mar 14; Vol. 18 (1). Date of Electronic Publication: 2026 Mar 14.

Publication Type: Journal Article

Journal Info: Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946 (Print) Linking ISSN: 17582946 NLM ISO Abbreviation: J Cheminform Subsets: PubMed not MEDLINE

CoDNet: controlled diffusion network for structure-based drug design.

Authors: Md, Fahmi Kazi Haque, Shahil Yasar Jahan, Eashrat et al.

Source: Bioinformatics Advances. 2025, Vol. 5 Issue 1, p1-10. 10p.

Translation regulation in response to stress.

Authors: Williams, Thomas D. Rousseau, Adrien

Source: FEBS Journal. Dec2024, Vol. 291 Issue 23, p5102-5122. 21p.

The slow but steady rise of binding free energy calculations in drug discovery.

Authors: Xu, Huafeng¹, huafeng@gmail.com

Source: Journal of Computer-Aided Molecular Design; Feb2023, Vol. 37 Issue 2, p67-74, 8p

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

Authors: Parks, Conor D. Gaieb, Zied Chiu, Michael et al.

Source: Journal of Computer-Aided Molecular Design; Feb2020, Vol. 34 Issue 2, p99-119, 21p