T. Dwight McGee

<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

Bill R. Miller, T. Dwight McGee, Jason Swails et al. · Journal of Chemical Theory and Computation · 2012 · 4.3K citations

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

Tai‐Sung Lee, Bryce K. Allen, Timothy J. Giese et al. · Journal of Chemical Information and Modeling · 2020 · 359 citations · Full text

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Tom Dixon, Derek MacPherson, Barmak Mostofian et al. · Nature Communications · 2022 · 93 citations · Full text

pH-REMD Simulations Indicate That the Catalytic Aspartates of HIV-1 Protease Exist Primarily in a Monoprotonated State

T. Dwight McGee, Jesse Edwards, Adrián E. Roitberg · The Journal of Physical Chemistry B · 2014 · 50 citations

Viral Replication, Protein Assembly, Proton-coupled Electron Transfer +17

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

Nathan E. Goldfarb, Meray Ohanessian, Shyamasri Biswas et al. · Biochemistry · 2014 · 36 citations · Full text

Crystal Structure, Biomolecular Structure Prediction, Molecular Biology +17