Quantum mechanical treatment of biological macromolecules in solution using linear-scaling electronic structure methods

被引：67

作者：

York, DM

Lee, TS

Yang, WT

机构：

[1] Univ Strasbourg 1, Lab Chim Biophys, Inst Bel, F-67000 Strasbourg, France

[2] Harvard Univ, Dept Chem & Biol Chem, Cambridge, MA 02138 USA

[3] Duke Univ, Dept Chem, Durham, NC 27708 USA

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.80.5011

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A linear-scaling self-consistent field method for calculation of the electronic structure of biological macromolecules in solution is presented. The method is applied at the semiempirical Hartree-Fock level to the determination of heats of formation, solvation free energies, and density of electronic states for several protein and DNA systems.

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页码：5011 / 5014

页数：4

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