Intramolecular proton transfer of glycine in aqueous solution using quantum mechanics-molecular mechanics simulations

被引：61

作者：

Tuñón, I

Silla, E ^{[1
]}

Millot, C

Martins-Costa, MTC

Ruiz-López, MF

机构：

[1] Univ Valencia, Dept Quim Fis, E-46100 Valencia, Spain

[2] Univ Nancy 1, Inst Nanceien Chim Mol, Chim Theor Lab, CNRS,UMR UHP 7565, F-54506 Vandoeuvre Les Nancy, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 45期

关键词：

D O I：

10.1021/jp982162b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations within the density functional-molecular mechanics approach are used to investigate amino acid chemistry in aqueous solution. Equilibrium solvation effects are studied in both the neutral and zwitterionic forms of the glycine. Dynamic solvent effects on amino acid reactions in water are illustrated through the simulation of the fast conversion of neutral glycine to its zwitterionic form. The different factors contributing to the intramolecular proton transfer are analyzed from a dynamic point of view.

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页码：8673 / 8678

页数：6

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