Journal of Physical Chemistry A, 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

Fedorov D. V. ¹

Brekhov Anton ²

Mironov Vladimir ²

Alexeev Yuri 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: Journal of Physical Chemistry A

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Impact factor: 2.9

ISSN: 10895639, 15205215

DOI: 10.1021/acs.jpca.9b04936

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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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Chemical Physics Letters	Chemical Physics Letters, 2, 11.11% Chemical Physics Letters 2 publications, 11.11%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 5.56% Journal of Chemical Physics 1 publication, 5.56%
Journal of Materials Science: Materials in Electronics	Journal of Materials Science: Materials in Electronics, 1, 5.56% Journal of Materials Science: Materials in Electronics 1 publication, 5.56%
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1, 5.56% Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 1 publication, 5.56%
International Journal of Quantum Chemistry	International Journal of Quantum Chemistry, 1, 5.56% International Journal of Quantum Chemistry 1 publication, 5.56%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 5.56% Physical Chemistry Chemical Physics 1 publication, 5.56%
Expert Opinion on Drug Discovery	Expert Opinion on Drug Discovery, 1, 5.56% Expert Opinion on Drug Discovery 1 publication, 5.56%
Radiation Effects and Defects in Solids	Radiation Effects and Defects in Solids, 1, 5.56% Radiation Effects and Defects in Solids 1 publication, 5.56%
Journal of Physics and Chemistry of Solids	Journal of Physics and Chemistry of Solids, 1, 5.56% Journal of Physics and Chemistry of Solids 1 publication, 5.56%
Annual Reports in Computational Chemistry	Annual Reports in Computational Chemistry, 1, 5.56% Annual Reports in Computational Chemistry 1 publication, 5.56%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 1, 5.56% International Journal of Molecular Sciences 1 publication, 5.56%
	1 2

Citations by publishers

	1 2 3 4 5
Elsevier	Elsevier, 5, 27.78% Elsevier 5 publications, 27.78%
Springer Nature	Springer Nature, 3, 16.67% Springer Nature 3 publications, 16.67%
American Chemical Society (ACS)	American Chemical Society (ACS), 2, 11.11% American Chemical Society (ACS) 2 publications, 11.11%
Taylor & Francis	Taylor & Francis, 2, 11.11% Taylor & Francis 2 publications, 11.11%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 5.56% American Institute of Physics (AIP) 1 publication, 5.56%
Wiley	Wiley, 1, 5.56% Wiley 1 publication, 5.56%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 5.56% Royal Society of Chemistry (RSC) 1 publication, 5.56%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 5.56% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 5.56%
	1 2 3 4 5

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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://doi.org/10.1021%2Facs.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 - Brekhov, Anton

AU - Fedorov, D. V.

AU - Mironov, Vladimir

AU - Alexeev, Yuri

PY - 2019

DA - 2019/06/28 00:00:00

PB - American Chemical Society (ACS)

SP - 6281-6290

IS - 29

VL - 123

SN - 1089-5639

SN - 1520-5215

ER -

BibTex |

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BibTex Copy

@article{2019_Fedorov,

author = {Anton Brekhov and D. V. Fedorov 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://doi.org/10.1021%2Facs.jpca.9b04936},

number = {29},

pages = {6281--6290},

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

}

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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://doi.org/10.1021%2Facs.jpca.9b04936.

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Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry A

Quartile SCImago

Quartile WOS

Impact factor

2.9

ISSN

10895639 (Print)
15205215 (Electronic)

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