Cooperative influence of water binding to peptides by N-H•••OH2 and C=O•••HOH hydrogen bonds: Study by Ab Initio calculations

被引：10

作者：

Sun, Chang-Liang ^{[1
]}

Wang, Chang-Sheng ^{[2
]}

机构：

[1] Shenyang Univ Chem Technol, Ctr Phys Chem Test, Shenyang 110142, Peoples R China

[2] Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 10期

基金：

中国国家自然科学基金;

关键词：

hydrogen bond cooperativity; formamide; N-methylacetamide; water; DENSITY-FUNCTIONAL THEORY; ALPHA-HELIX; RAPID PREDICTION; CHAINS; STABILITY; MODELS; ENERGY; NETWORKS; CLUSTERS; (H2O)(N);

D O I：

10.1002/qua.23215

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：

In this article, the geometry structures of hydrogen bond chains of formamide and N-methylacetamide and their hydrogen-bonded complexes with water were optimized at the MP2/6-31G* level. Then, we performed MollerPlesset perturbation method with 6-311++g**, aug-cc-pvtz basis sets to study the cooperative influence to the total hydrogen bond energy by the N?H...OH2 and C?O...HOH hydrogen bonds. On the basis of our results, we found that the cooperativity of the hydrogen-bonded complexes become weaker as N?H...OH2 and C?O...HOH hydrogen bonds replacing N?H...O?C hydrogen bonds in protein and peptide. It means that the N?H and C?O bonds in peptide prefer to form N?H...O?C hydrogen bond rather than to form C?O...HOH and N?H...OH2. It is significant for understanding the structures and properties of the helical or sheet structures of protein and peptide in biological systems. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

引用

页码：2336 / 2341

页数：6

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