title: Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions.
abstract: This paper extends the image charge solvation model (ICSM) [J. Chem. Phys. 131, 154103 (2009)], a hybrid explicit/implicit method to treat electrostatic interactions in computer simulations of biomolecules formulated for spherical cavities, to prolate spheroidal and triaxial ellipsoidal cavities, designed to better accommodate non-spherical solutes in molecular dynamics (MD) simulations. In addition to the utilization of a general truncated octahedron as the MD simulation box, central to the proposed extension is an image approximation method to compute the reaction field for a point charge placed inside such a non-spherical cavity by using a single image charge located outside the cavity. The resulting generalized image charge solvation model (GICSM) is tested in simulations of liquid water, and the results are analyzed in comparison with those obtained from the ICSM simulations as a reference. We find that, for improved computational efficiency due to smaller simulation cells and consequently a less number of explicit solvent molecules, the generalized model can still faithfully reproduce known static and dynamic properties of liquid water at least for systems considered in the present paper, indicating its great potential to become an accurate but more efficient alternative to the ICSM when bio-macromolecules of irregular shapes are to be simulated.
authors.affiliation: Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223, United States.
authors.forename: Shaozhong
authors.initials: S
authors.lastname: Deng
authors.forename: Changfeng
authors.initials: C
authors.lastname: Xue
authors.forename: Andriy
authors.initials: A
authors.lastname: Baumketner
authors.forename: Donald
authors.initials: D
authors.lastname: Jacobs
authors.forename: Wei
authors.initials: W
authors.lastname: Cai
keywords: Method of images; electrostatic interaction; hybrid explicit/implicit solvation model; reaction field
references.citation: Proc Natl Acad Sci U S A. 2006 Dec 19;103(51):19314-9
references.pmid: 17148613
references.citation: Curr Opin Struct Biol. 2004 Apr;14(2):217-24
references.pmid: 15093837
references.citation: Curr Opin Struct Biol. 2006 Apr;16(2):142-51
references.pmid: 16540310
references.citation: J Electrostat. 2008;66(11-12):549-560
references.pmid: 19798422
references.citation: J Chem Theory Comput. 2018 Oct 9;14(10):5273-5289
references.pmid: 30176213
references.citation: Comput Phys Commun. 2007 Nov 1;177(9):689-699
references.pmid: 21057598
references.citation: Phys Rev E Stat Nonlin Soft Matter Phys. 2011 May;83(5 Pt 2):056709
references.pmid: 21728695
references.citation: J Chem Phys. 2005 Jul 22;123(4):044103
references.pmid: 16095342
references.citation: J Comput Chem. 2004 Dec;25(16):1967-78
references.pmid: 15470756
references.citation: J Chem Phys. 2006 Jun 7;124(21):217101
references.pmid: 16774443
references.citation: Curr Opin Struct Biol. 2005 Apr;15(2):137-43
references.pmid: 15837170
references.citation: J Comput Phys. 2007 Dec 10;227(2):1246-1266
references.pmid: 18235844
references.citation: Proc Natl Acad Sci U S A. 1999 Sep 28;96(20):11145-50
references.pmid: 10500144
references.citation: J Chem Phys. 2009 Oct 21;131(15):154103
references.pmid: 20568843
references.citation: Comput Phys Commun. 2013 Jan 1;184(1):19-26
references.pmid: 23087451
references.citation: J Electrostat. 2009 Sep;67(5):807-814
references.pmid: 20160934
references.citation: Annu Rev Phys Chem. 1998;49:531-67
references.pmid: 9933909
references.citation: J Phys Chem B. 2005 Mar 24;109(11):5223-36
references.pmid: 16863188
references.citation: Annu Rev Phys Chem. 2000;51:129-52
references.pmid: 11031278
references.citation: J Mol Biol. 1994 Jan 21;235(3):983-1002
references.pmid: 8289329
references.citation: J Chem Phys. 2011 Jan 28;134(4):044105
references.pmid: 21280685
references.citation: Annu Rev Biophys Biomol Struct. 1999;28:155-79
references.pmid: 10410799