| Year |
Citation |
Score |
| 2023 |
Chen W, Cui D, Jerome SV, Michino M, Lenselink EB, Huggins DJ, Beautrait A, Vendome J, Abel R, Friesner RA, Wang L. Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of Chemical Information and Modeling. PMID 37167486 DOI: 10.1021/acs.jcim.3c00013 |
0.627 |
|
| 2021 |
Yang Y, Yao K, Repasky MP, Leswing K, Abel R, Shoichet BK, Jerome SV. Efficient Exploration of Chemical Space with Docking and Deep Learning. Journal of Chemical Theory and Computation. PMID 34592101 DOI: 10.1021/acs.jctc.1c00810 |
0.457 |
|
| 2021 |
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, et al. Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding. Journal of Chemical Theory and Computation. PMID 33779166 DOI: 10.1021/acs.jctc.1c00136 |
0.588 |
|
| 2020 |
Cappel D, Jerome S, Hessler G, Matter H. Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations. Journal of Chemical Information and Modeling. 60: 1432-1444. PMID 31986249 DOI: 10.1021/Acs.Jcim.9B01118 |
0.464 |
|
| 2017 |
Friesner RA, Jerome SV. Localized orbital corrections for density functional calculations on transition metal containing systems Coordination Chemistry Reviews. 344: 205-213. DOI: 10.1016/J.Ccr.2017.02.014 |
0.675 |
|
| 2016 |
Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA. WScore: A flexible and accurate treatment of explicit water molecules in ligand-receptor docking. Journal of Medicinal Chemistry. PMID 27054459 DOI: 10.1021/Acs.Jmedchem.6B00131 |
0.621 |
|
| 2016 |
Coskun D, Jerome SV, Friesner RA. 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. Journal of Chemical Theory and Computation. PMID 26808695 DOI: 10.1021/Acs.Jctc.5B00782 |
0.507 |
|
| 2015 |
Jerome SV, Hughes TF, Friesner RA. Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450. Protein Science : a Publication of the Protein Society. PMID 26441133 DOI: 10.1002/Pro.2819 |
0.608 |
|
| 2014 |
Jerome SV, Hughes TF, Friesner RA. Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method. The Journal of Physical Chemistry. B. 118: 8008-16. PMID 24707985 DOI: 10.1021/Jp501086H |
0.652 |
|
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