Gilson MK - Search Results

1

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data.

Liu T, Hwang L, Burley SK, Nitsche CI, Southan C, Walters WP, Gilson MK. Liu T, et al. Among authors: gilson mk. Nucleic Acids Res. 2024 Nov 22:gkae1075. doi: 10.1093/nar/gkae1075. Online ahead of print. Nucleic Acids Res. 2024. PMID: 39574417

2

Correction to "BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations".

Heinzelmann G, Huggins DJ, Gilson MK. Heinzelmann G, et al. Among authors: gilson mk. J Chem Theory Comput. 2024 Oct 8;20(19):8740. doi: 10.1021/acs.jctc.4c01153. Epub 2024 Sep 17. J Chem Theory Comput. 2024. PMID: 39286862 Free PMC article. No abstract available.

3

BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations.

Heinzelmann G, Huggins DJ, Gilson MK. Heinzelmann G, et al. Among authors: gilson mk. J Chem Theory Comput. 2024 Aug 13;20(15):6518-6530. doi: 10.1021/acs.jctc.4c00205. Epub 2024 Aug 1. J Chem Theory Comput. 2024. PMID: 39088306 Free PMC article.

4

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method.

Gilson MK, Stewart LE, Potter MJ, Webb SP. Gilson MK, et al. J Chem Theory Comput. 2024 Jul 23;20(14):6328-6340. doi: 10.1021/acs.jctc.4c00407. Epub 2024 Jul 11. J Chem Theory Comput. 2024. PMID: 38989926

5

The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling.

Wang L, Behara PK, Thompson MW, Gokey T, Wang Y, Wagner JR, Cole DJ, Gilson MK, Shirts MR, Mobley DL. Wang L, et al. Among authors: gilson mk. J Phys Chem B. 2024 Jul 25;128(29):7043-7067. doi: 10.1021/acs.jpcb.4c01558. Epub 2024 Jul 11. J Phys Chem B. 2024. PMID: 38989715 Free PMC article.

6

Ligand-Based Compound Activity Prediction via Few-Shot Learning.

Eckmann P, Anderson J, Yu R, Gilson MK. Eckmann P, et al. Among authors: gilson mk. J Chem Inf Model. 2024 Jul 22;64(14):5492-5499. doi: 10.1021/acs.jcim.4c00485. Epub 2024 Jul 1. J Chem Inf Model. 2024. PMID: 38950281 Free PMC article.

7

Free Energy Density of a Fluid and Its Role in Solvation and Binding.

Gilson MK, Kurtzman T. Gilson MK, et al. J Chem Theory Comput. 2024 Apr 9;20(7):2871-2887. doi: 10.1021/acs.jctc.3c01173. Epub 2024 Mar 27. J Chem Theory Comput. 2024. PMID: 38536144

8

A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics.

Wang L, Schauperl M, Mobley DL, Bayly C, Gilson MK. Wang L, et al. Among authors: gilson mk. J Chem Theory Comput. 2024 Feb 13;20(3):1293-1305. doi: 10.1021/acs.jctc.3c01171. Epub 2024 Jan 19. J Chem Theory Comput. 2024. PMID: 38240687 Free PMC article.

9

Tuning Potential Functions to Host-Guest Binding Data.

Setiadi J, Boothroyd S, Slochower DR, Dotson DL, Thompson MW, Wagner JR, Wang LP, Gilson MK. Setiadi J, et al. Among authors: gilson mk. J Chem Theory Comput. 2024 Jan 9;20(1):239-252. doi: 10.1021/acs.jctc.3c01050. Epub 2023 Dec 26. J Chem Theory Comput. 2024. PMID: 38147689

10

Host-guest systems for the SAMPL9 blinded prediction challenge: phenothiazine as a privileged scaffold for binding to cyclodextrins.

Andrade B, Chen A, Gilson MK. Andrade B, et al. Among authors: gilson mk. Phys Chem Chem Phys. 2024 Jan 17;26(3):2035-2043. doi: 10.1039/d3cp05347d. Phys Chem Chem Phys. 2024. PMID: 38126539

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