Force Field Development and Quantum Fragment based Ab Initio Molecular Dynamics for MetalloProtein
作者单位：Department of Physics East China Normal University NYU-ECNU Center for Computational Chemistry at NYU Shanghai Department of Chemistry New York University
会议名称：《中国化学会第30届学术年会-第十九分会：化学中的量子与经典动力学》
会议日期：2016年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
摘 要：A polarizable-charge transfer force field(QPCT) has been proposed to accurately describe the interaction dynamics of zinc–protein *** parameters of the QPCT force field were calibrated by quantum chemistry calculation and can capture the polarization and charge transfer *** are validated by molecular