New method for direct linear-scaling calculation of electron density of proteins.
New method for direct linear-scaling calculation of electron density of proteins.
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DOI：
10.1021/jp045109y
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发表时间：
2005-01
期刊：
影响因子：
--
通讯作者：
Y. Mei;Da W. Zhang;J. Z. Zhang
中科院分区：
文献类型：
--
作者：
Y. Mei;Da W. Zhang;J. Z. Zhang
提出了一种直接线性标度量子力学计算蛋白质体系电子密度的新方案。新方案在蛋白质体系的有效线性标度计算中，比原MFCC（共轭帽分子分馏）方法的精度有了很大提高。在这种新方法中，与MFCC方法中的每个切割相关的误差通过计算切割和未切割计算中的两个相邻氨基酸来估计并校正。对PDB（蛋白质数据库）中的六个寡肽序列进行了数值试验，结果表明新格式是有效的和精确的。
A new scheme for direct linear-scaling quantum mechanical calculation of electron density of protein systems is developed. The new scheme gives much improved accuracy of electron density for proteins than the original MFCC (molecular fractionation with conjugate caps) approach in efficient linear-scaling calculation for protein systems. In this new approach, the error associated with each cut in the MFCC approach is estimated by computing the two neighboring amino acids in both cut and uncut calculations and is corrected. Numerical tests are performed on six oligopeptide taken from PDB (protein data bank), and the results show that the new scheme is efficient and accurate.