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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2017: 1.144
5-year IMPACT FACTOR: 1.144

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SCImago Journal Rank (SJR) 2017: 0.495
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2196-7156
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Volume 230, Issue 5-7

Issues

Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations

Renlong Ye
  • Computational Institute for Molecules and Materials, School of Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, 210094 Nanjing, China
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Xuemei Nie
  • Computational Institute for Molecules and Materials, School of Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, 210094 Nanjing, China
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Chung F. Wong
  • Department of Chemistry and Biochemistry and Center for Nanoscience, University of Missouri-Saint Louis, One University Boulevard, 63121 Saint Louis, USA
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  • De Gruyter OnlineGoogle Scholar
/ Xuedong Gong
  • Computational Institute for Molecules and Materials, School of Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, 210094 Nanjing, China
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  • De Gruyter OnlineGoogle Scholar
/ Yan A. Wang / Thomas Heine
  • School of Engineering and Science, Jacobs University Bremen Campus Bremen, Ring 1, 28759 Bremen, Germany
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/ Baojing Zhou
  • Corresponding author
  • Computational Institute for Molecules and Materials, School of Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, 210094 Nanjing, China
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Published Online: 2016-02-26 | DOI: https://doi.org/10.1515/zpch-2015-0746

Abstract

We introduce a hybrid Gaussian charge distribution model (HGM) that partitions the molecular electron density into overlapping spherical atomic domains. The semi-empirical HGM consists of atom-centered spherical Gaussian functions and discrete point charges, which are optimized to reproduce the electrostatic potential on the molecular surface as well as the number of electrons in atom-centered and certain off-atom-centered spherical regions as closely as possible. In contrast, our previous Gaussian charge distribution model [J. Chem. Phys. 129, 014509 (2008)] contained only spherical Gaussian functions and was not required to reproduce the number of electrons in off-atom-centered regions. Variable van der Waals (vdW) radii fluctuating around the Bondi radii are derived from the HGM based on the isodensity contour concept and further employed to define the molecular cavity in our quantum mechanical/Poisson–Boltzmann/surface area model as well as the polarizable continuum model. The variable vdW radii produce more accurate solvation free energies for 31 neutral molecules than the Bondi radii for both continuum solvent models (CSM) consistently. Moreover, for H atoms, the linear dependence of the atomic radii on the atomic partial charges is identified.

This article offers supplementary material which is provided at the end of the article.

Keywords: Continuum Solvent Models; van-der-Waals Radii; Hybrid Gaussian Charge Distribution Model; Solvent Effects; Force Fields

Supplementary material

the online version of this article (DOI: 10.1515/zpch-2015-0746) provides supplementary material for authorized users.

About the article

Accepted: 2016-02-01

Received: 2015-12-09

Published Online: 2016-02-26

Published in Print: 2016-05-28


Citation Information: Zeitschrift für Physikalische Chemie, Volume 230, Issue 5-7, Pages 681–701, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2015-0746.

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