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

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Authors: MacDermott-Opeskin H Scheen J Wognum C et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Mar 23; Vol. 66 (6), pp. 3129-3149. Date of Electronic Publication: 2026 Feb 26.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Accurate and robust analysis of molecular kinetics with random features.

Authors: Sprink H Zhu Y Mey ASJS et al.

Source: The Journal of chemical physics [J Chem Phys] 2026 Mar 21; Vol. 164 (11).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Learning Binding Affinities via Fine-Tuning of Protein and Ligand Language Models.

Authors: Gorantla R Gema AP Yang IX et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 24; Vol. 65 (22), pp. 12279-12291. Date of Electronic Publication: 2025 Oct 31.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.

Authors: Scherlo M Phillips D Künne R et al.

Source: The journal of physical chemistry. B [J Phys Chem B] 2025 Nov 13; Vol. 129 (45), pp. 11652-11665. Date of Electronic Publication: 2025 Oct 29.

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

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C-N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC).

Authors: Hanzevacki M Güven JJ Hinchliffe P et al.

Source: The journal of physical chemistry. B [J Phys Chem B] 2025 Sep 18; Vol. 129 (37), pp. 9322-9332. Date of Electronic Publication: 2025 Sep 08.

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

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors.

Authors: Güven JJ Hanževački M Kalita P et al.

Source: The journal of physical chemistry. B [J Phys Chem B] 2024 Dec 19; Vol. 128 (50), pp. 12416-12424. Date of Electronic Publication: 2024 Dec 05.

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

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins.

Authors: Papadourakis M Cournia Z Mey ASJS et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Nov 12; Vol. 20 (21), pp. 9699-9707. Date of Electronic Publication: 2024 Oct 28.

Publication Type: Journal Article; Comparative Study

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

Digital skills in chemical education.

Authors: McCluskey AR Rivera M Mey ASJS

Source: Nature chemistry [Nat Chem] 2024 Sep; Vol. 16 (9), pp. 1383-1384.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101499734 Publication Model: Print Cited Medium: Internet ISSN: 1755-4349 (Electronic) Linking ISSN: 17554330 NLM ISO Abbreviation: Nat Chem Subsets: MEDLINE; PubMed not MEDLINE

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs.

Authors: Woods CJ Hedges LO Mulholland AJ et al.

Source: The Journal of chemical physics [J Chem Phys] 2024 May 28; Vol. 160 (20).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction.

Authors: Gorantla R Kubincová A Weiße AY et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2024 Apr 08; Vol. 64 (7), pp. 2496-2507. Date of Electronic Publication: 2023 Nov 20.

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

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction.

Authors: Gorantla R Kubincová A Suutari B et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2024 Mar 25; Vol. 64 (6), pp. 1955-1965. Date of Electronic Publication: 2024 Mar 06.

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

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Markov State Models: To Optimize or Not to Optimize.

Authors: Arbon RE Zhu Y Mey ASJS

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jan 23; Vol. 20 (2), pp. 977-988. Date of Electronic Publication: 2024 Jan 01.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

SILVR: Guided Diffusion for Molecule Generation.

Authors: Runcie NT Mey ASJS

Source: Journal of chemical information and modeling [J Chem Inf Model] 2023 Oct 09; Vol. 63 (19), pp. 5996-6005. Date of Electronic Publication: 2023 Sep 19.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

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

What geometrically constrained models can tell us about real-world protein contact maps.

Authors: Jasmin Güven J Molkenthin N Mühle S et al.

Source: Physical biology [Phys Biol] 2023 May 26; Vol. 20 (4). Date of Electronic Publication: 2023 May 26.

Publication Type: Journal Article

Journal Info: Publisher: Institute of Physics Pub Country of Publication: England NLM ID: 101197454 Publication Model: Electronic Cited Medium: Internet ISSN: 1478-3975 (Electronic) Linking ISSN: 14783967 NLM ISO Abbreviation: Phys Biol Subsets: MEDLINE

Efficient Purification of Cowpea Chlorotic Mottle Virus by a Novel Peptide Aptamer.

Authors: Tscheuschner G Ponader M Raab C et al.

Source: Viruses [Viruses] 2023 Mar 07; Vol. 15 (3). Date of Electronic Publication: 2023 Mar 07.

Publication Type: Journal Article

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101509722 Publication Model: Electronic Cited Medium: Internet ISSN: 1999-4915 (Electronic) Linking ISSN: 19994915 NLM ISO Abbreviation: Viruses Subsets: MEDLINE

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

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations.

Authors: Mey ASJS Jiménez JJ Michel J

Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Jan; Vol. 32 (1), pp. 199-210. Date of Electronic Publication: 2017 Nov 13.

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

Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE