物理化学学报2018，Vol.34Issue(1)：81-91,11.DOI:10.3866/PKU.WHXB201706303
Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function
Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function
摘要
关键词
Fukui functions/Enzyme catalysis/QM/MM/MethyltransferasesKey words
Fukui functions/Enzyme catalysis/QM/MM/Methyltransferases引用本文复制引用
QI Helena W.,KARELINA Maria,KULIK Heather J...Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function[J].物理化学学报,2018,34(1):81-91,11.基金项目
The project was supported by the MIT Research Support Committee NEC Corporation Seed Grant and Burroughs Wellcome Fund Career Award at the Scientific Interface, USA. H.J.K. holds a Career Award at the Scientific Interface from the Burroughs Wellcome Fund. H.W.Q. was supported by a Department of Energy Computational Science Graduate Fellowship (DOE-CSGF). （DOE-CSGF）
