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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment
Dmitri G Fedorov1, Anton Brekhov2, Vladimir Mironov2
1Research 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.
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 ).
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