Optimization of CHARMM force field parameters for the chalcone fragment  

作　　者：ZHANG Hui YAO Yuan QI XiaoLi LI ZeSheng 

机构地区：[1]College of Chemical and Environmental Engineering,Harbin University of Science and Technology,Harbin 150080,China [2]Academy of Fundamental and Interdisciplinary Sciences Department of Chemistry Harbin Institute of Technology Harbin 150080,China [3]Key Laboratory of Cluster Science of Ministry of Education,School of Chemistly Beijing Institute of Technology Beijing 100081,China

出　　处：《Science China Chemistry》2012年第12期2580-2586,共7页中国科学（化学英文版）

基　　金：National Institute of Biological Science, Beijing 102206,China;supported by the Major State Basic Research Development Programs of China(2011CBA00701);the National Natural Science Foundation of China(20973077,20973049);the Doctoral Fund of Ministry of Education of China(20112303110005);the Foundation for the Department of Education of Heilongjiang Province (1152G010,11551077);the Science Foundation for Leading Experts in Academe of Harbin of China(2011RFJGS026)

摘　　要：In this work,we developed the CHARMM all-atom force field parameters for the nonstandard biological residue chalcone,followed by the standard protocol for the CHARMM27 force field development.Target data were generated via ab initio calculations at the MP2/6-31G* and HF/6-31G* levels.The reference data included interaction energies between water and the model compound F(a fragment of chalcone).Bond,angle,and torsion parameters were derived from the ab initio calculations and renormalized to maintain compatibility with the existing CHARMM27 parameters of standard residues.The optimized CHARMM parameters perform well in reproducing the target data.We expect that the extension of the CHARMM27 force field parameters for chalcone will facilitate the molecular simulation studies of the reaction mechanism of intramolecular cyclization of chalcone catalyzed by chalcone isomerase.In this work, we developed the CHARMM all-atom force field parameters for the nonstandard biological residue chalcone, followed by the standard protocol for the CHARMM27 force field development. Target data were generated via ab initio calculations at the MP2/6-31G＊ and HF/6-31G＊ levels. The reference data included interaction energies between water and the model compound F （a fragment of chalcone）. Bond, angle, and torsion parameters were derived from the ab initio calculations and renormalized to maintain compatibility with the existing CHARMM27 parameters of standard residues. The optimized CHARMM parameters perform well in reproducing the target data. We expect that the extension of the CHARMM27 force field parameters for chalcone will facilitate the molecular simulation studies of the reaction mechanism of intramolecular cyclization of chalcone catalyzed by chalcone isomerase.

关 键 词：CHARMM force field parameters CHALCONE 

分 类 号：O631.21[理学—高分子化学] O625.42[理学—化学]