Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.
结合分子对接、分子动力学和片段分子轨道计算预测 SARS-CoV-2 主蛋白酶重定位药物奈非那韦的结合姿势和亲和力
期刊:Journal of Physical Chemistry B
影响因子:2.9
doi:10.1021/acs.jpcb.3c05564
Handa Yuma, Okuwaki Koji, Kawashima Yusuke, Hatada Ryo, Mochizuki Yuji, Komeiji Yuto, Tanaka Shigenori, Furuishi Takayuki, Yonemochi Etsuo, Honma Teruki, Fukuzawa Kaori
