Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems  

作　　者：GONG LiDong 

机构地区：[1]School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China

出　　处：《Science China Chemistry》2012年第12期2471-2484,共14页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China(21133005 and 20703022)

摘　　要：The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics,in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions.This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model,ABEEM/MM,in the investigations of ion hydration,metalloproteins and ion-DNA bases systems.Based on high-level quantum chemistry calculations,the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures,activities,energetics,and thermodynamic and kinetic properties of these ion-containing systems.The results show that the performance of ABEEM/MM is generally better than that of the common force fields,and its accuracy can reach or approach that of the high-level ab initio MP2 method.These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems,the structures and properties of metalloproteins and other related ion-containing systems.

关 键 词：ion hydration METALLOPROTEINS fluctuating charge force field ABEEM/MM （atom-bond electronegativity equalizationmethod/molecular mechanics） quantum chemical calculation molecular dynamics simulation 

分 类 号：O641.1[理学—物理化学] Q959.4[理学—化学]