Geometric structure of a molecule of epitalon tetrapeptide: A molecular-dynamics simulation

被引：1

作者：

Rogachevskii, I. V.

Shchegolev, B. F.

Khavinson, V. Kh.

机构：

[1] Russian Acad Sci, Pavlov Inst Physiol, St Petersburg 199034, Russia

[2] Russian Acad Med Sci, St Petersburg Inst Bioregulat & Gerontol, NW Div, St Petersburg, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2006年 / 76卷 / 05期

关键词：

Melatonin; General Chemistry; Dihedral Angle; Salt Bridge; Carboxy Group;

D O I：

10.1134/S1070363206050276

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Variation of the geometric parameters of a molecule of Epitalon tetrapeptide (Ala-Glu-Asp-Gly) over a period of 1500 ps was simulated by the method of molecular dynamics using AMBER force field. The structure of the molecule is stabilized by two salt bridges formed by the N-terminal nitrogen atom and oxygen atoms of Asp and Glu side chains. The biological effect of Epitalon was attributed to formation of salt or hydrogen bonds involving one or several ionizable functional groups of the molecules.

引用

页码：826 / 831

页数：6

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