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Cooperative influence of water binding to peptides by NH···OH 2 and CO···HOH hydrogen bonds: Study by Ab Initio calculations
Author(s) -
Sun ChangLiang,
Wang ChangSheng
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23215
Subject(s) - hydrogen bond , chemistry , cooperativity , ab initio , crystallography , hydrogen , low barrier hydrogen bond , formamide , binding energy , peptide , ab initio quantum chemistry methods , computational chemistry , molecule , atomic physics , organic chemistry , physics , biochemistry
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 Møller–Plesset perturbation method with 6‐311++g**, aug‐cc‐pvtz basis sets to study the cooperative influence to the total hydrogen bond energy by the NH ··· OH 2 and CO ··· HOH hydrogen bonds. On the basis of our results, we found that the cooperativity of the hydrogen‐bonded complexes become weaker as NH ··· OH 2 and CO ··· HOH hydrogen bonds replacing NH ··· OC hydrogen bonds in protein and peptide. It means that the NH and CO bonds in peptide prefer to form NH ··· OC hydrogen bond rather than to form CO ··· HOH and NH ··· OH 2 . It is significant for understanding the structures and properties of the helical or sheet structures of protein and peptide in biological systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011