Mobley DL - Search Results

1

Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.

Wagle S, Merz PT, Ge Y, Bayly CI, Mobley DL. Wagle S, et al. Among authors: mobley dl. J Chem Theory Comput. 2024 Dec 24;20(24):11013-11031. doi: 10.1021/acs.jctc.4c01145. Epub 2024 Dec 9. J Chem Theory Comput. 2024. PMID: 39652747 Free PMC article.

2

Absolute Binding Free Energy Calculations for Buried Water Molecules.

Ge Y, Baumann HM, Mobley DL. Ge Y, et al. Among authors: mobley dl. J Chem Theory Comput. 2022 Nov 8;18(11):6482-6499. doi: 10.1021/acs.jctc.2c00658. Epub 2022 Oct 5. J Chem Theory Comput. 2022. PMID: 36197451 Free PMC article.

3

Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.

Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Mobley DL, et al. J Chem Theory Comput. 2009 Feb 10;5(2):350-358. doi: 10.1021/ct800409d. J Chem Theory Comput. 2009. PMID: 20150953 Free PMC article.

4

Escaping Atom Types in Force Fields Using Direct Chemical Perception.

Mobley DL, Bannan CC, Rizzi A, Bayly CI, Chodera JD, Lim VT, Lim NM, Beauchamp KA, Slochower DR, Shirts MR, Gilson MK, Eastman PK. Mobley DL, et al. J Chem Theory Comput. 2018 Nov 13;14(11):6076-6092. doi: 10.1021/acs.jctc.8b00640. Epub 2018 Oct 30. J Chem Theory Comput. 2018. PMID: 30351006 Free PMC article.

5

Toward Learned Chemical Perception of Force Field Typing Rules.

Zanette C, Bannan CC, Bayly CI, Fass J, Gilson MK, Shirts MR, Chodera JD, Mobley DL. Zanette C, et al. Among authors: mobley dl. J Chem Theory Comput. 2019 Jan 8;15(1):402-423. doi: 10.1021/acs.jctc.8b00821. Epub 2018 Dec 24. J Chem Theory Comput. 2019. PMID: 30512951 Free PMC article.

6

Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.

Lim VT, Bayly CI, Fusti-Molnar L, Mobley DL. Lim VT, et al. Among authors: mobley dl. J Chem Inf Model. 2019 May 28;59(5):1957-1964. doi: 10.1021/acs.jcim.8b00835. Epub 2019 Feb 21. J Chem Inf Model. 2019. PMID: 30742770 Free PMC article.

7

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.

Wall ME, Calabró G, Bayly CI, Mobley DL, Warren GL. Wall ME, et al. Among authors: mobley dl. J Am Chem Soc. 2019 Mar 20;141(11):4711-4720. doi: 10.1021/jacs.8b13613. Epub 2019 Mar 11. J Am Chem Soc. 2019. PMID: 30834751 Free PMC article.

8

A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations.

Ge Y, Hahn DF, Mobley DL. Ge Y, et al. Among authors: mobley dl. J Chem Inf Model. 2021 Mar 22;61(3):1048-1052. doi: 10.1021/acs.jcim.0c01424. Epub 2021 Mar 9. J Chem Inf Model. 2021. PMID: 33686853 Free PMC article.

9

Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

Qiu Y, Smith DGA, Boothroyd S, Jang H, Hahn DF, Wagner J, Bannan CC, Gokey T, Lim VT, Stern CD, Rizzi A, Tjanaka B, Tresadern G, Lucas X, Shirts MR, Gilson MK, Chodera JD, Bayly CI, Mobley DL, Wang LP. Qiu Y, et al. Among authors: mobley dl. J Chem Theory Comput. 2021 Oct 12;17(10):6262-6280. doi: 10.1021/acs.jctc.1c00571. Epub 2021 Sep 22. J Chem Theory Comput. 2021. PMID: 34551262 Free PMC article.

10

Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques.

Ge Y, Wych DC, Samways ML, Wall ME, Essex JW, Mobley DL. Ge Y, et al. Among authors: mobley dl. J Chem Theory Comput. 2022 Mar 8;18(3):1359-1381. doi: 10.1021/acs.jctc.1c00590. Epub 2022 Feb 11. J Chem Theory Comput. 2022. PMID: 35148093 Free PMC article.

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