Molecular dynamics study on BPTI aqueous solution by ABEEM/MM fluctuating charge model  

作　　者：GUAN QingMei CUI BaoQiu ZHAO DongXia GONG LiDong YANG ZhongZhi 

机构地区：[1]Department of Chemistry, Liaoning Normal University, Dalian 116029, China

出　　处：《Chinese Science Bulletin》2008年第8期1171-1174,共4页

基　　金：the National Natural Science Foundation of China (Grant Nos. 20633050 and 20403007)

摘　　要：Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics (ABEEM/MM). The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.Molecular dynamics simulation on BPTI （biovine pancreatic trypsin inhibitor） aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics （ABEEM/MM）. The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.

关 键 词：分子动力学 BPTI 溶液 辐射分布功能 

分 类 号：O64[理学—物理化学]