蛋白质静电势的量子化学计算  

Quantum chemical calculations of electrostatic potential of protein

作　　者：时术华[1] 

机构地区：[1]山东建筑大学理学院,山东济南250101

出　　处：《山东建筑大学学报》2010年第2期154-157,共4页Journal of Shandong Jianzhu University

摘　　要：运用分子碎片共轭帽基团II方法进行了多肿瘤抑制基因P16的静电势和电荷密度的全量子力学计算。计算使用了Gaussian03程序包,在B3LYP/6-31G*水平上进行,计算提供了P16基因106个格点上的静电势和电荷密度的量子力学结果。计算的成功对与P16有关的癌症的抑制提供非常有用的指导。Molecular fractionation with conjugate caps II（MFCC II） approach is carried out to investigate the fully quantum mechanical calculations of electrostatic potential and electron density of the multiple tumor suppressor gene P16.The calculations are performed at the B3LYP/6-31G＊ level by using Gaussian03 package,and quantum mechanical results of electrostatic potential and electron density are produced on 106 grids of P16.The success of these calculations provides positive guidance to the inhibition of cancers about P16.

关 键 词：物理化学 多肿瘤抑制基因 分子碎片共轭帽基团Ⅱ方法 静电势 电荷密度 

分 类 号：O561.5[理学—原子与分子物理]