Literature DB >> 21619003

Electrostatic damping functions and the penetration energy.

Anthony J Stone1.   

Abstract

The use of damping functions to correct the multipole expansion at short-range is explored. Damping functions for the terms in the multipole expansion can be determined ab initio as a linear combination of analytic functions of the separation between sites, but there are additional short-range terms that have different angular dependence. The approach provides a detailed ab initio description of the penetration energy correction to the multipole expansion in an easily comprehensible form.

Year:  2011        PMID: 21619003     DOI: 10.1021/jp112251z

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  11 in total

Review 1.  Classical electrostatics for biomolecular simulations.

Authors:  G Andrés Cisneros; Mikko Karttunen; Pengyu Ren; Celeste Sagui
Journal:  Chem Rev       Date:  2013-08-27       Impact factor: 60.622

2.  Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.

Authors:  Nengjie Zhou; Zhenyu Lu; Qin Wu; Yingkai Zhang
Journal:  J Chem Phys       Date:  2014-06-07       Impact factor: 3.488

3.  Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

Authors:  Dmitry Bedrov; Jean-Philip Piquemal; Oleg Borodin; Alexander D MacKerell; Benoît Roux; Christian Schröder
Journal:  Chem Rev       Date:  2019-05-29       Impact factor: 60.622

4.  An optimized charge penetration model for use with the AMOEBA force field.

Authors:  Joshua A Rackers; Qiantao Wang; Chengwen Liu; Jean-Philip Piquemal; Pengyu Ren; Jay W Ponder
Journal:  Phys Chem Chem Phys       Date:  2016-12-21       Impact factor: 3.676

5.  Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.

Authors:  Christophe Narth; Louis Lagardère; Étienne Polack; Nohad Gresh; Qiantao Wang; David R Bell; Joshua A Rackers; Jay W Ponder; Pengyu Y Ren; Jean-Philip Piquemal
Journal:  J Comput Chem       Date:  2016-02-15       Impact factor: 3.376

6.  Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.

Authors:  Robert E Duke; G Andrés Cisneros
Journal:  J Mol Model       Date:  2019-09-09       Impact factor: 1.810

7.  GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.

Authors:  Robert E Duke; Oleg N Starovoytov; Jean-Philip Piquemal; G Andrés Cisneros
Journal:  J Chem Theory Comput       Date:  2014-03-03       Impact factor: 6.006

8.  An Anisotropic Coarse-Grained Model for Proteins Based On Gay-Berne and Electric Multipole Potentials.

Authors:  Hujun Shen; Yan Li; Pengyu Ren; Dinglin Zhang; Guohui Li
Journal:  J Chem Theory Comput       Date:  2014-02-10       Impact factor: 6.006

9.  Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease.

Authors:  Prashant Kumar; Paulina Maria Dominiak
Journal:  Molecules       Date:  2021-06-24       Impact factor: 4.411

10.  General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

Authors:  Qiantao Wang; Joshua A Rackers; Chenfeng He; Rui Qi; Christophe Narth; Louis Lagardere; Nohad Gresh; Jay W Ponder; Jean-Philip Piquemal; Pengyu Ren
Journal:  J Chem Theory Comput       Date:  2015-04-28       Impact factor: 6.006

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