Gilson MK - Search Results

1

Development of Potent and Highly Selective Epoxyketone-Based Plasmodium Proteasome Inhibitors.

Almaliti J, Fajtová P, Calla J, LaMonte GM, Feng M, Rocamora F, Ottilie S, Glukhov E, Boura E, Suhandynata RT, Momper JD, Gilson MK, Winzeler EA, Gerwick WH, O'Donoghue AJ. Almaliti J, et al. Among authors: gilson mk. Chemistry. 2023 Apr 6;29(20):e202203958. doi: 10.1002/chem.202203958. Epub 2023 Mar 6. Chemistry. 2023. PMID: 36617500 Free PMC article.

2

Structure-Activity Relationships, Tolerability and Efficacy of Microtubule-Active 1,2,4-Triazolo[1,5-a]pyrimidines as Potential Candidates to Treat Human African Trypanosomiasis.

Monti L, Liu LJ, Varricchio C, Lucero B, Alle T, Yang W, Bem-Shalom I, Gilson M, Brunden KR, Brancale A, Caffrey CR, Ballatore C. Monti L, et al. ChemMedChem. 2023 Oct 17;18(20):e202300193. doi: 10.1002/cmdc.202300193. Epub 2023 Jul 24. ChemMedChem. 2023. PMID: 37429821

3

[No title available]

[No authors listed] [No authors listed] PMID: 36784152

4

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

5

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.

6

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

7

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

8

Target-Free Compound Activity Prediction via Few-Shot Learning.

Eckmann P, Anderson J, Gilson MK, Yu R. Eckmann P, et al. Among authors: gilson mk. ArXiv [Preprint]. 2023 Nov 27:arXiv:2311.16328v1. ArXiv. 2023. PMID: 38076516 Free PMC article. Preprint.

9

The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies.

Grimm LM, Setiadi J, Tkachenko B, Schreiner PR, Gilson MK, Biedermann F. Grimm LM, et al. Among authors: gilson mk. Chem Sci. 2023 Oct 13;14(42):11818-11829. doi: 10.1039/d3sc01975f. eCollection 2023 Nov 1. Chem Sci. 2023. PMID: 37920355 Free PMC article.

10

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.

Boothroyd S, Behara PK, Madin OC, Hahn DF, Jang H, Gapsys V, Wagner JR, Horton JT, Dotson DL, Thompson MW, Maat J, Gokey T, Wang LP, Cole DJ, Gilson MK, Chodera JD, Bayly CI, Shirts MR, Mobley DL. Boothroyd S, et al. Among authors: gilson mk. J Chem Theory Comput. 2023 Jun 13;19(11):3251-3275. doi: 10.1021/acs.jctc.3c00039. Epub 2023 May 11. J Chem Theory Comput. 2023. PMID: 37167319 Free PMC article.

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