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

Dmitri G. Fedorov | Zendy; Anton Brekhov | Zendy; Vladimir Mironov | Zendy; Yuri Alexeev | Zendy

Open Access

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

Author(s) -

Dmitri G. Fedorov,

Anton Brekhov,

Vladimir Mironov,

Yuri Alexeev

Publication year - 2019

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.9b04936

Subject(s) - fragment molecular orbital , fragment (logic) , molecular orbital , electron density , electron , physics , classical mechanics , quantum mechanics , molecule , computer science , algorithm

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 ).

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research