, volume 123 , issue 29 , pages 6281-6290

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

D. V. Fedorov ¹

Anton Brekhov ²

Vladimir Mironov ²

Yuri Alexeev ³

Hide authors affiliations Show authors affiliations: 3 affiliations

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 |

Department of Chemistry, Lomonosov Moscow State University, Moscow, 119991, Russian Federation |

Argonne Leadership Computing Facility and Computational Science Division, Argonne National Laboratory, Argonne, Illinois, 60439, United States |

Publication type: Journal Article

Publication date: 2019-06-28

American Chemical Society (ACS)

Journal of Physical Chemistry A

scimago Q2

wos Q2

SJR: 0.634

CiteScore: 4.8

Impact factor: 2.8

ISSN: 10895639, 15205215

DOI: 10.1021/acs.jpca.9b04936

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PubMed ID: 31251055

Physical and Theoretical Chemistry

Abstract

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

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University of Hawaiʻi at Mānoa

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Iowa State University

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Fedorov D. V. et al. Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method // Journal of Physical Chemistry A. 2019. Vol. 123. No. 29. pp. 6281-6290.

GOST all authors (up to 50) Copy

Fedorov D. V., Brekhov A., Mironov V., Alexeev Y. Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method // Journal of Physical Chemistry A. 2019. Vol. 123. No. 29. pp. 6281-6290.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.jpca.9b04936

UR - https://pubs.acs.org/doi/10.1021/acs.jpca.9b04936

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

T2 - Journal of Physical Chemistry A

AU - Fedorov, D. V.

AU - Brekhov, Anton

AU - Mironov, Vladimir

AU - Alexeev, Yuri

PY - 2019

DA - 2019/06/28

PB - American Chemical Society (ACS)

SP - 6281-6290

IS - 29

VL - 123

PMID - 31251055

SN - 1089-5639

SN - 1520-5215

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{2019_Fedorov,

author = {D. V. Fedorov and Anton Brekhov and Vladimir Mironov and Yuri Alexeev},

title = {Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method},

journal = {Journal of Physical Chemistry A},

year = {2019},

volume = {123},

publisher = {American Chemical Society (ACS)},

month = {jun},

url = {https://pubs.acs.org/doi/10.1021/acs.jpca.9b04936},

number = {29},

pages = {6281--6290},

doi = {10.1021/acs.jpca.9b04936}

}

MLA

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Fedorov, D. V., et al. “Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method.” Journal of Physical Chemistry A, vol. 123, no. 29, Jun. 2019, pp. 6281-6290. https://pubs.acs.org/doi/10.1021/acs.jpca.9b04936.

Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry A

scimago Q2

wos Q2

SJR

0.634

CiteScore

4.8

Impact factor

2.8

ISSN

10895639 (Print)

15205215 (Electronic)

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