配体场分子力学作为一种用于模拟金属蛋白的高效替代QM/MM方法的测试：氧化型I铜中心的结构。
A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres.
作者信息
Deeth Robert James
机构信息
Department of Chemistry, University of Warwick, Coventry, UK CV4 7AL.
出版信息
Chem Commun (Camb). 2006 Jun 28(24):2551-3. doi: 10.1039/b604290b. Epub 2006 May 16.
DOI:10.1039/b604290b
PMID:16779474
Abstract
Ligand Field Molecular Mechanics based on homoleptic model systems delivers accurate, unbiased geometries of complete mononuclear blue copper proteins about four orders of magnitude faster than comparable QM/MM calculations.
摘要
基于均配模型体系的配体场分子力学能够提供完整单核蓝色铜蛋白精确、无偏差的几何结构，其速度比同类量子力学/分子力学计算快约四个数量级。
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