Multipolar electrostatics for proteins:Atom-atom electrostatic energies in crambin
作者单位：School of Information Science & EngineeringLanzhou University
会议名称：《第二次全国计算毒理学学术会议暨中国毒理学会第一届计算毒理专业委员会第二次会议》
会议日期：2018年
学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学]
关 键 词：Quantum chemical topology force field electrostatics protein multipole moments
摘 要：Accurate electrostatics necessitates the use of multipole moments centered on ***,we follow the former alternative and investigate the convergence behavior of atom-atom electrostatic interactions in the pilot protein *** acids are cut out from a Protein Data Bank structure of crambin,as single amino acids,di,or tripeptides,and are then capped with a peptide bond at each *** atoms in the