Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

Dmitri G Fedorov; Anton Brekhov; Vladimir Mironov; Yuri Alexeev

doi:10.1021/acs.jpca.9b04936

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

J Phys Chem A. 2019 Jul 25;123(29):6281-6290. doi: 10.1021/acs.jpca.9b04936. Epub 2019 Jul 11.

Authors

Dmitri G Fedorov¹, Anton Brekhov², Vladimir Mironov², Yuri Alexeev³

Affiliations

¹ Research Center for Computational Design of Advanced Functional Materials (CD-FMat) , National Institute of Advanced Industrial Science and Technology (AIST) , Central 2, Umezono 1-1-1 , Tsukuba , 305-8568 , Japan.
² Department of Chemistry , Lomonosov Moscow State University , Moscow , 119991 , Russian Federation.
³ Argonne Leadership Computing Facility and Computational Science Division , Argonne National Laboratory , Argonne , Illinois , 60439 , United States.

PMID: 31251055
DOI: 10.1021/acs.jpca.9b04936

Abstract

A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree-Fock and density functional theory levels. The accuracy of the generated potentials is established in comparison to calculations without fragmentation. Solvent effects upon the molecular electrostatic potential and electron density of solute are discussed. The method is applied to two proteins: chignolin (PDB: 1UAO ) and ovine prostaglandin H(2) synthase-1 ( 1EQG ).