Calculate Protein-Ligand Binding Affinities with the Extended Linear Interaction Energy Method: Application on the Cathepsin S Set in the D3R Grand Challenge 3

Por HE, Xibing, MAN, Viet H., JI, Beihong, XIE, Xiang-Qun, WANG, Junmei
Publicado no J Comput Aided Mol Des (2018)

Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF

Por He, Xibing, Liu, Shuhan, Lee, Tai-Sung, Ji, Beihong, Man, Viet H., York, Darrin M., Wang, Junmei
Publicado no ACS Omega (2020)