Self consistent-charge density-functional tight-binding method for simulations of biological molecules

被引：0

作者：

Elstner, M ^{[1
]}

Porezag, D ^{[1
]}

Seifert, G ^{[1
]}

Frauenheim, T ^{[1
]}

Suhai, S ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Fachbereich Phys, D-33098 Paderborn, Germany

来源：

MULTISCALE MODELLING OF MATERIALS | 1999年 / 538卷

关键词：

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We apply a self-consistent charge tight-binding scheme to biomolecules. This method has been shown to give a reliable description of reaction energies, geometries and vibrational frequencies of small organic molecules. We discuss the performance of this method for model peptides and non-bonding interactions in biologically relevant molecular complexes. A comparison with semi-empirical methods and ab initio calculations will be given for DNA base pair H-bonding and stacking interactions.

引用

页码：541 / 546

页数：6

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