The effect of water molecules upon the hydrogen-bonding cooperativity of three-stranded antiparallel β-sheet models

Autor:	Yan-Li Ding, Fu Ding, Chang-Liang Sun, Yang Li
Rok vydání:	2014
Předmět:	Quantum chemical Hydrogen bond Chemistry General Chemical Engineering Binding energy Beta sheet Charge density Cooperativity General Chemistry Crystallography chemistry.chemical_compound Computational chemistry Amide Molecule
Zdroj:	RSC Adv.. 4:3597-3603
ISSN:	2046-2069
DOI:	10.1039/c3ra45892j
Popis:	The effect of water molecules upon the hydrogen-bonding cooperativity of three-stranded antiparallel β-sheet models has been studied by quantum chemical calculations at the MP2/6-311++G(3df,2p)//MP2/6-31G** level. Our calculation results indicate that the hydrogen-bonding lengths and the atom charge distribution are affected by the H2O molecules, especially for those in the same amide unit directly bonded. The hydrogen-bonding cooperativity significantly increases the binding energy of the LR or SR hydrogen-bonding ring in the three-stranded β-sheet structures and the influence is also gradually increased as more H2O molecules are added. We found that the perturbation energies are also affected as the H2O molecules are added and this supports that the cooperative enhancement is closely related to the orbital interaction. We have also found that the charge transfer among the three diglypeptides is obviously influenced by the H2O molecules.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4ba9f804433bae1518ba50fd7d089ee3 https://doi.org/10.1039/c3ra45892j Zobrazit plný text záznamu