Determination of AMBER Force Field Parameters for Thioester by Quantum Chemical Calculations

被引：4
|
作者：
Oda, Akifumi [1 ,2 ,3 ]
Fukuyoshi, Shuichi [1 ]
Nakagaki, Ryoichi [1 ]
Takahashi, Ohgi [2 ]
机构：
[1] Kanazawa Univ, Fac Pharm, Inst Med Pharmaceut & Hlth Sci, Kanazawa, Ishikawa 9201192, Japan
[2] Tohoku Pharmaceut Univ, Fac Pharmaceut Sci, Aoba Ku, Sendai, Miyagi 9818558, Japan
[3] Osaka Univ, Inst Prot Res, Res Ctr State Art Funct Prot Anal, Suita, Osaka 5650871, Japan
来源：
CHEMISTRY LETTERS | 2013年 / 42卷 / 10期
基金：
日本学术振兴会;
关键词：
WELL;
D O I：
10.1246/cl.130517
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The AMBER force field parameters around the sulfur atom of the thioester moiety were determined by high-accuracy quantum chemical calculations. The atomic charges of acetylcysteine were also calculated. The quantum chemical and molecular mechanical calculations of short peptides including acetylcysteine were carried out, and the results were compared to evaluate the new parameters.
引用
收藏
页码：1206 / 1208
页数：3
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