A new fragment scheme for full quantum mechanical calculations of metalloprotein energy and atomic forces: Metal-MFCC method
作者单位：College of Chemistry and Molecular EngineeringEast China normal University Department of ChemistryNew York University
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
关 键 词：Ab initio simulation Fragment method Metalloprotein
摘 要：Metal-MFCC method is a new Fragment scheme that focus on accuracy calculation of the metalloprotein energy and atomic forces for simulating the interaction between the metal ions and proteins at the QM level and improving the speed of Ab initio simulation. To test the accuracy of Metal-MFCC method, we carried out numerical studies to calculate the total energy and atomic forces of 17 metalloproteins using Metal-MFCC at M062 X/6-31G* level. The result of energy and atomic forces has shown great agreement with the full QM calculation for the metalloprotein that is binding with Zn, Cu, Cu cations. The Metal-MFCC method is computation efficient and linear-scaling with the atom number of the whole system.