Force Field Development for Zinc Protein from QM/MM Force Matching:A Short-Long Effective Function Strategy to Model Zinc Interactions in Metalloproteins

作     者：Ruibo Wu,1,Yingkai Zhang,2 and Zexing Cao3 1School of Pharmaceutical Sciences,Sun Yet-sen University,Guangzhou,511006,China 2Department of Chemistry,New York University,New York,10003,United State 3Department of Chemistry,Xiamen University,Xiamen,361005,China 

会议名称：《中国化学会第28届学术年会》

会议日期：2012年

学科分类：081704[工学-应用化学] 07[理学] 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：正Zinc-containing proteins play essential roles in many biological *** are currently over 8000 structure hits for zinc-containing proteins with searching zinc in the Protein Data Bank（PDB）,which constitute ～10% of the total structures in ***,modeling the Zn-Ligand coordination interaction in zinc protein is a well-known challenge due to the inherent flexibility feature of zinc coordination