Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

Makenzie R. Provorse; Thomas Peev; Chou Xiong; Christine M. Isborn

doi:10.1021/acs.jpcb.6b09176

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b09176 ◽

2016 ◽

Vol 120 (47) ◽

pp. 12148-12159 ◽

Cited By ~ 28

Author(s):

Makenzie R. Provorse ◽

Thomas Peev ◽

Chou Xiong ◽

Christine M. Isborn

Keyword(s):

Point Charge ◽

Excitation Energies ◽

Point Charge Models

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Correction to “Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models”

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b02004 ◽

2017 ◽

Vol 121 (10) ◽

pp. 2372-2372 ◽

Cited By ~ 1

Author(s):

Makenzie R. Provorse ◽

Thomas Peev ◽

Chou Xiong ◽

Christine M. Isborn

Keyword(s):

Point Charge ◽

Excitation Energies ◽

Point Charge Models

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Point-Charge Models for Molecules Derived from Least-Squares Fitting of the Electric Potential

Advances in Atomic and Molecular Physics - Advances in Atomic and Molecular Physics Volume 23 ◽

10.1016/s0065-2199(08)60106-2 ◽

1988 ◽

pp. 87-130 ◽

Cited By ~ 87

Author(s):

D.E. Williams ◽

Ji-Min Yan

Keyword(s):

Least Squares ◽

Electric Potential ◽

Point Charge ◽

Point Charge Models ◽

Least Squares Fitting

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Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b06355 ◽

2017 ◽

Vol 121 (42) ◽

pp. 9771-9784 ◽

Cited By ~ 2

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Point Charge ◽

Point Charge Models ◽

Dynamics Simulations

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A novel approach for designing simple point charge models for liquid water with three interaction sites

Journal of Computational Chemistry ◽

10.1002/jcc.10235 ◽

2003 ◽

Vol 24 (9) ◽

pp. 1087-1096 ◽

Cited By ~ 17

Author(s):

Alice Glättli ◽

Xavier Daura ◽

Wilfred F. Van Gunsteren

Keyword(s):

Liquid Water ◽

Point Charge ◽

Simple Point ◽

Point Charge Models ◽

Interaction Sites ◽

Novel Approach

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Opsin shifts in bovine rhodopsin and bacteriorhodopsin. Comparison of two external point-charge models

Journal of the American Chemical Society ◽

10.1021/ja00547a029 ◽

1980 ◽

Vol 102 (27) ◽

pp. 7947-7949 ◽

Cited By ~ 77

Author(s):

Michael G. Motto ◽

Mordechai Sheves ◽

Kazuo Tsujimoto ◽

Valeria Balogh-Nair ◽

Koji Nakanishi

Keyword(s):

Point Charge ◽

Point Charge Models ◽

Bovine Rhodopsin ◽

External Point

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Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: Application to the Vps27 UIM-1–Ubiquitin complex

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2013.10.011 ◽

2014 ◽

Vol 47 ◽

pp. 44-61 ◽

Cited By ~ 5

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Point Charge ◽

Point Charge Models ◽

Dynamics Simulations

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Comparison of reduced point charge models of proteins: Molecular Dynamics simulations of Ubiquitin

Science China Chemistry ◽

10.1007/s11426-014-5109-8 ◽

2014 ◽

Vol 57 (10) ◽

pp. 1340-1354 ◽

Cited By ~ 4

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Point Charge ◽

Point Charge Models ◽

Dynamics Simulations

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ChemInform Abstract: OPSIN SHIFTS IN BOVINE RHODOPSIN AND BACTERIORHODOPSIN. COMPARISON OF TWO EXTERNAL POINT-CHARGE MODELS

Chemischer Informationsdienst ◽

10.1002/chin.198114039 ◽

1981 ◽

Vol 12 (14) ◽

Author(s):

M. G. MOTTO ◽

M. SHEVES ◽

K. TSUJIMOTO ◽

V. BALOGH-NAIR ◽

K. NAKANISHI

Keyword(s):

Point Charge ◽

Point Charge Models ◽

Bovine Rhodopsin ◽

External Point

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Intermolecular interaction coefficients C8 and C10 using point-charge models

Chemical Physics Letters ◽

10.1016/0009-2614(79)87179-1 ◽

1979 ◽

Vol 61 (3) ◽

pp. 593-596 ◽

Cited By ~ 5

Author(s):

J.A. Yoffe

Keyword(s):

Intermolecular Interaction ◽

Point Charge ◽

Interaction Coefficients ◽

Point Charge Models

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New Multicentre Point Charge Models for Molecular Electrostatic Potentials from Semiempirical M0-Calculations

Journal of Molecular Modeling ◽

10.1007/s0089400060452 ◽

2000 ◽

Vol 6 (6) ◽

pp. 452-466 ◽

Cited By ~ 6

Author(s):

Peter Gedeck ◽

Torsten Schindler ◽

Alexander Alex ◽

Timothy Clark

Keyword(s):

Point Charge ◽

Electrostatic Potentials ◽

Molecular Electrostatic Potentials ◽

Point Charge Models

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