Jerome S - Search Results

1

WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking.

Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA. Murphy RB, et al. Among authors: jerome s. J Med Chem. 2016 May 12;59(9):4364-84. doi: 10.1021/acs.jmedchem.6b00131. Epub 2016 Apr 22. J Med Chem. 2016. PMID: 27054459

2

Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.

Jerome SV, Hughes TF, Friesner RA. Jerome SV, et al. J Phys Chem B. 2014 Jul 17;118(28):8008-16. doi: 10.1021/jp501086h. Epub 2014 Apr 23. J Phys Chem B. 2014. PMID: 24707985

3

Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.

Jerome SV, Hughes TF, Friesner RA. Jerome SV, et al. Protein Sci. 2016 Jan;25(1):277-85. doi: 10.1002/pro.2819. Epub 2015 Dec 15. Protein Sci. 2016. PMID: 26441133 Free PMC article.

4

Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems.

Coskun D, Jerome SV, Friesner RA. Coskun D, et al. J Chem Theory Comput. 2016 Mar 8;12(3):1121-8. doi: 10.1021/acs.jctc.5b00782. Epub 2016 Feb 5. J Chem Theory Comput. 2016. PMID: 26808695

5

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.

Miller EB, Murphy RB, Sindhikara D, Borrelli KW, Grisewood MJ, Ranalli F, Dixon SL, Jerome S, Boyles NA, Day T, Ghanakota P, Mondal S, Rafi SB, Troast DM, Abel R, Friesner RA. Miller EB, et al. Among authors: jerome s. J Chem Theory Comput. 2021 Apr 13;17(4):2630-2639. doi: 10.1021/acs.jctc.1c00136. Epub 2021 Mar 29. J Chem Theory Comput. 2021. PMID: 33779166

6

Efficient Exploration of Chemical Space with Docking and Deep Learning.

Yang Y, Yao K, Repasky MP, Leswing K, Abel R, Shoichet BK, Jerome SV. Yang Y, et al. J Chem Theory Comput. 2021 Nov 9;17(11):7106-7119. doi: 10.1021/acs.jctc.1c00810. Epub 2021 Sep 30. J Chem Theory Comput. 2021. PMID: 34592101

7

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.

Zhang Y, Vass M, Shi D, Abualrous E, Chambers JM, Chopra N, Higgs C, Kasavajhala K, Li H, Nandekar P, Sato H, Miller EB, Repasky MP, Jerome SV. Zhang Y, et al. Among authors: jerome sv. J Chem Inf Model. 2023 Mar 27;63(6):1656-1667. doi: 10.1021/acs.jcim.2c01219. Epub 2023 Mar 10. J Chem Inf Model. 2023. PMID: 36897766

8

Epik: pK_a and Protonation State Prediction through Machine Learning.

Johnston RC, Yao K, Kaplan Z, Chelliah M, Leswing K, Seekins S, Watts S, Calkins D, Chief Elk J, Jerome SV, Repasky MP, Shelley JC. Johnston RC, et al. Among authors: jerome sv. J Chem Theory Comput. 2023 Apr 25;19(8):2380-2388. doi: 10.1021/acs.jctc.3c00044. Epub 2023 Apr 6. J Chem Theory Comput. 2023. PMID: 37023332

9

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.

Chen W, Cui D, Jerome SV, Michino M, Lenselink EB, Huggins DJ, Beautrait A, Vendome J, Abel R, Friesner RA, Wang L. Chen W, et al. Among authors: jerome sv. J Chem Inf Model. 2023 May 22;63(10):3171-3185. doi: 10.1021/acs.jcim.3c00013. Epub 2023 May 11. J Chem Inf Model. 2023. PMID: 37167486

10

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.

Cappel D, Jerome S, Hessler G, Matter H. Cappel D, et al. Among authors: jerome s. J Chem Inf Model. 2020 Mar 23;60(3):1432-1444. doi: 10.1021/acs.jcim.9b01118. Epub 2020 Feb 4. J Chem Inf Model. 2020. PMID: 31986249

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