Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field
利用ARROW进行蛋白质-配体结合自由能计算——一种纯粹基于第一性原理的参数化可极化力场
期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.2c00930
Nawrocki, Grzegorz; Leontyev, Igor; Sakipov, Serzhan; Darkhovskiy, Mikhail; Kurnikov, Igor; Pereyaslavets, Leonid; Kamath, Ganesh; Voronina, Ekaterina; Butin, Oleg; Illarionov, Alexey; Olevanov, Michael; Kostikov, Alexander; Ivahnenko, Ilya; Patel, Dhilon S; Sankaranarayanan, Subramanian K R S; Kurnikova, Maria G; Lock, Christopher; Crooks, Gavin E; Levitt, Michael; Kornberg, Roger D; Fain, Boris