Anisotropic electrostatics approaches in description of halogen bonding within intermolecular potentials

Titov, O.I.; Shulga, D.A.; Palyulin, V.A.; Zefirov, N.S.

Авторы: Titov O.I., Shulga D.A., Palyulin V.A., Zefirov N.S.
Сборник: In MODELS IN BIOSCIENCE AND MATERIALS RESEARCH: MOLECULAR DYNAMICS AND RELATED TECHNIQUES
Глава в коллективной монографии
Год издания: 2013
Место издания: Nova Science Publishers, Inc United States
Первая страница: 49
Последняя страница: 70
Аннотация: Recently halogen bonding (XB) has attracted much attention as a prospective and previously not used pattern of intermolecular interactions. Though several studies reported marked success in applied rational utilization of XB, its widespread use is hampered by lack of fast and reliable description of XB by means of interatomic potentials. Since the usual systems of interest involving XB are generally too high for ab initio treatment at reliable levels, the main alternative is development of fast and robust empirical potentials for XB description fitted to reproduce reference ab initio calculations. In this study the two most promising approaches to description of electrostatic part of XB - extra-point charge and multicenter multipolar distribution - are compared in different contexts: (1) in the reference molecular electrostatic potential (MEP) reproduction, (2) in the reference potential energy surface reproduction (complemented with van der Waals parameters from GAFF and Tripos force fields), and (3) in estimating the interactions of a small molecule with a protein. Additionally numerical and other aspects of the approaches are compared for the prospects of further development. On the basis of this study multicenter multipolar distribution approach appears to be the most promising for empirical description of electrostatic part of XB.
Добавил в систему: Шульга Дмитрий Александрович

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Anisotropic electrostatics approaches in description of halogen bonding within intermolecular potentialsстатья Глава в книге

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