Conference publications

Research on parametrization of the topological schemes for partial atomic charges derivation to reproduce ab initio molecular electrostatic potential

Shulga D. A., Oliferenko A. A., Pisarev S. A., Palyulin V. A., Zefirov N. S.

Russia, Moscow

"Математика. Компьютер. Образование". Cб. трудов XII международной конференции. Под общей редакцией Г.Ю. Ризниченко Ижевск: Научно-издательский центр "Регулярная и хаотическая динамика", 2005. Vol. 3, 344pp. Pp. 1101-1112.

The possibility of the molecular electrostatic potential (MEP) description by means of the Coulombic potential (inherent in many force fields), with the partial charges derived from previously developed topological methods, has been studied. To that end, the parameters of the methods have been optimized to minimize the residual function between the derived charges and the RESP-charges calculated from the MEP at RHF/6-31G* level, which well reproduce the MEP for a set of 46 diverse organic structures. The resulting parameterization has been validated using a test set of 9 structures, which were not included into the training set. The atomic charges thus obtained can be used as an electrostatic part of many force fields being used in biomolecular modeling.

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