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Modeling of atomic RESP charges with the use of topological calculation schemes

Modeling of atomic RESP charges with the use of topological calculation schemes ISSN 0012-5008, Doklady Chemistry, 2006, Vol. 408, Part 1, pp. 76–79. © Pleiades Publishing, Inc., 2006. Original Russian Text © D.A. Shul’ga, A.A. Oliferenko, S.A. Pisarev, V.A. Palyulin, N.S. Zefirov, 2006, published in Doklady Akademii Nauk, 2006, Vol. 408, No. 3, pp. 340–343. CHEMISTRY Modeling of Atomic RESP Charges with the Use of Topological Calculation Schemes D. A. Shul’ga, A. A. Oliferenko, S. A. Pisarev, V. A. Palyulin, and Academician N. S. Zefirov Received December 29, 2005 DOI: 10.1134/S0012500806050065 An important part of force fields and scoring func- tions, only the structural formula is required without tions used in molecular modeling is their electrostatic resort to the data on the geometry of molecules. The component. It is most often assessed as the energy of parameters of this method are atomic or orbital elec- the Coulomb interaction of a system of atom-centered tronegativities and hardnesses. Two versions of the point charges q. According to more rigorous method have been developed that differ in the level of structure representation: based on a molecular graph approaches to describing noncovalent interactions [1], (MG) or on an orbital graph (OG) [5]. The laborious- it is quite natural that this system needs to fit well http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Doklady Chemistry Springer Journals

Modeling of atomic RESP charges with the use of topological calculation schemes

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References (9)

Publisher
Springer Journals
Copyright
Copyright © 2006 by Pleiades Publishing, Inc.
Subject
Chemistry; Chemistry/Food Science, general; Industrial Chemistry/Chemical Engineering
ISSN
0012-5008
eISSN
1608-3113
DOI
10.1134/S0012500806050065
Publisher site
See Article on Publisher Site

Abstract

ISSN 0012-5008, Doklady Chemistry, 2006, Vol. 408, Part 1, pp. 76–79. © Pleiades Publishing, Inc., 2006. Original Russian Text © D.A. Shul’ga, A.A. Oliferenko, S.A. Pisarev, V.A. Palyulin, N.S. Zefirov, 2006, published in Doklady Akademii Nauk, 2006, Vol. 408, No. 3, pp. 340–343. CHEMISTRY Modeling of Atomic RESP Charges with the Use of Topological Calculation Schemes D. A. Shul’ga, A. A. Oliferenko, S. A. Pisarev, V. A. Palyulin, and Academician N. S. Zefirov Received December 29, 2005 DOI: 10.1134/S0012500806050065 An important part of force fields and scoring func- tions, only the structural formula is required without tions used in molecular modeling is their electrostatic resort to the data on the geometry of molecules. The component. It is most often assessed as the energy of parameters of this method are atomic or orbital elec- the Coulomb interaction of a system of atom-centered tronegativities and hardnesses. Two versions of the point charges q. According to more rigorous method have been developed that differ in the level of structure representation: based on a molecular graph approaches to describing noncovalent interactions [1], (MG) or on an orbital graph (OG) [5]. The laborious- it is quite natural that this system needs to fit well

Journal

Doklady Chemistry – Springer Journals

Published: May 23, 2006

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