Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease

Core-shell potential-derived point charges

(2012) Jeffrey S. Tan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of free energy predictors for ligand binding to a methyllysine histone code reader

(2011) Cen Gao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases

(2010) S. Kashif Sadiq et al.   Journal of Chemical Information and Modeling

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

(2010) Richard T. Bradshaw et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Coarse-grained molecular dynamics of ligands binding into protein: The case of HIV-1 protease inhibitors

(2009) Dechang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method

(2009) Göran Wallin et al.   Journal of Chemical Theory and Computation

MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein−Protein Interface

(2009) Sergio Wong et al.   Journal of Chemical Theory and Computation

A Vulnerability in Popular Molecular Dynamics Packages Concerning Langevin and Andersen Dynamics

(2008) David S. Cerutti et al.   Journal of Chemical Theory and Computation

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

(2008) Ileana Stoica et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY