Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease.
Whitfield TW, Ragland DA, Zeldovich KB, Schiffer CA. Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease. J Chem Theory Comput. 2020 Feb 11; 16(2):1284-1299.