| MMPBSA.py: An Efficient Program for End-State Free Energy Calculations BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg Journal of chemical theory and computation 8 (9), 3314-3321, 2012 | 3839 | 2012 |
| Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020 | 285 | 2020 |
| pH-REMD simulations indicate that the catalytic aspartates of HIV-1 protease exist primarily in a monoprotonated state TD McGee Jr, J Edwards, AE Roitberg The Journal of Physical Chemistry B 118 (44), 12577-12585, 2014 | 49 | 2014 |
| Defective hydrophobic sliding mechanism and active site expansion in HIV-1 protease drug resistant variant Gly48Thr/Leu89Met: mechanisms for the loss of saquinavir binding potency NE Goldfarb, M Ohanessian, S Biswas, TD McGee Jr, BP Mahon, ... Biochemistry 54 (2), 422-433, 2015 | 44 | 2015 |
| Preliminary molecular dynamic simulations of the estrogen receptor alpha ligand binding domain from antagonist to apo TD McGee, J Edwards, AE Roitberg International Journal of Environmental Research and Public Health 5 (2), 111-114, 2008 | 30 | 2008 |
| py: An efficient program for end-state free energy calculations., 2012, 8 BR Miller, TD McGee, JM Swails, N Homeyer, H Gohlke, AER MMPBSA DOI: https://doi. org/10.1021/ct300418h, 3314-3321, 0 | 20 | |
| Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-heptad repeat trimer T. Dwight McGee Jr., Hyun Ah Yi, William J. Allen, Amy Jacobs, Robert C. Rizzo Bioorg Med Chem Lett. 27 (14), 3177–3184, 2017 | 15 | 2017 |
| Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence BK Allen, MM Kulkarni, B Chamberlain, T Dwight, C Koh, R Samant, ... Biorxiv, 2022.05. 23.493001, 2022 | 14 | 2022 |
| Identification of Zika virus inhibitors using homology modeling and similarity-based screening to target glycoprotein E SM Telehany, MS Humby, TD McGee Jr, SP Riley, A Jacobs, RC Rizzo Biochemistry 59 (39), 3709-3724, 2020 | 12 | 2020 |
| H. Gohlke i A. Roitberg BR Miller, TD McGee, J Swails, N Homeyer J Chem Theory Comput 8, 3314-3321, 2012 | 11 | 2012 |
| 800 MMPBSA. py: An Efficient Program for End-State Free Energy Calculations BR Miller, TD McGee, JM Swails, N Homeyer, H Gohlke, A Roitberg Journal of 801, 3314-3321, 0 | 10 | |
| Benchmarking adaptive steered molecular dynamics (ASMD) on CHARMM force fields C Allen, HR Bureau, TD McGee Jr, S Quirk, R Hernandez ChemPhysChem 23 (17), e202200175, 2022 | 5 | 2022 |
| DOCK 6.9 users manual WJ Allen, T Balius, S Brozell, B Fochtman, L Jiang, TD McGee Jr, I Kuntz University of California, California 27, 2018 | 5 | 2018 |
| J. Chem. Theory Comput BR Miller, TD McGee, JM Swails, N Homeyer, H Gohlke, AE Roitberg V8 8, 3314-3314, 2012 | 5 | 2012 |
| Molecular Dynamics Study of the Conformational Dynamics of HIV-1 Protease Subtypes A, B, C, and F TD McGee University of Florida, 2010 | 2 | 2010 |
| DOCK 6.10 Users Manual WJ Allen, T Balius, J Bickel, B Boysan, S Brozell, C Corbo, B Fochtman, ... | 1 | |
| AMBER Advanced Tutorial 26 TD McGee Jr, H Bureau, C Allen, R Hernandez | | |
| Adaptive Steered Molecular Dynamics TD McGee Jr, H Bureau, C Allen, R Hernandez | | |