Applying Absolute Free Energy Perturbation Molecular Dynamics to Diffusively Binding Ligands
将绝对自由能微扰分子动力学应用于扩散结合配体
期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00121
Laracuente, Xavier E; Delfing, Bryan M; Luo, Xingyu; Olson, Audrey; Jeffries, William; Bowers, Steven R; Foreman, Kenneth W; Lee, Kyung Hyeon; Paige, Mikell; Kehn-Hall, Kylene; Lockhart, Christopher; Klimov, Dmitri K