Noncovalent Interaction Analysis in Fluctuating Environments

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• 作者：Pan Wu ; Robin Chaudret ; Xiangqian Hu ; Weitao Yang
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：May 14, 2013
• 年：2013
• 卷：9
• 期：5
• 页码：2226-2234
• 全文大小：677K
• 年卷期：v.9,no.5(May 14, 2013)
• ISSN：1549-9626

文摘

Noncovalent interactions play a central role in many chemical and biological systems. In a previous study, Johnson et al. developed a noncovalent interaction (NCI) index to characterize and visualize different types of weak interactions. To apply the NCI analysis to fluctuating environments as in the solution phase, we here developed a new averaged noncovalent interaction (i.e., aNCI) index along with a fluctuation index to characterize the magnitude of interactions and fluctuations. We applied aNCI for various systems including solute鈥搒olvent and ligand鈥損rotein noncovalent interactions. For water and benzene molecules in aqueous solution, solvation structures and the specific hydrogen bond patterns were visualized clearly. For the Cl^{鈥?/sup> + CH₃Cl S_N2 reaction in aqueous solution, charge reorganization influences over solvation structure along S_N2 reaction were revealed. For ligand鈥損rotein systems, aNCI can recover several key fluctuating hydrogen bond patterns that have potential applications for drug design. Therefore, aNCI, as a complementary approach to the original NCI method, can extract and visualize noncovalent interactions from thermal noise in fluctuating environments.}