potential derived charges Latest Research Papers

W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00976 ◽

2021 ◽

Author(s):

Michal Janeček ◽

Petra Kührová ◽

Vojtěch Mlýnský ◽

Michal Otyepka ◽

Jiří Šponer ◽

...

Keyword(s):

Electrostatic Potential ◽

Potential Derived Charges

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A Variational Definition of Electrostatic Potential Derived Charges

The Journal of Physical Chemistry B ◽

10.1021/jp0496405 ◽

2004 ◽

Vol 108 (23) ◽

pp. 7963-7968 ◽

Cited By ~ 29

Author(s):

Alessandro Laio ◽

Francesco Luigi Gervasio ◽

Joost VandeVondele ◽

Marialore Sulpizi ◽

Ursula Rothlisberger

Keyword(s):

Electrostatic Potential ◽

Definition Of ◽

Potential Derived Charges

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D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp0143138 ◽

2002 ◽

Vol 106 (29) ◽

pp. 7300-7307 ◽

Cited By ~ 126

Author(s):

Alessandro Laio ◽

Joost VandeVondele ◽

Ursula Rothlisberger

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Electrostatic Potential ◽

Potential Derived Charges

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Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19990415)20:5<499::aid-jcc3>3.0.co;2-j ◽

1999 ◽

Vol 20 (5) ◽

pp. 499-510 ◽

Cited By ~ 10

Author(s):

Richard H. Henchman ◽

Jonathan W. Essex

Keyword(s):

Free Energy ◽

Electrostatic Potential ◽

Linear Response ◽

Free Energies ◽

Free Energy Perturbations ◽

Potential Derived Charges

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Potential derived charges using a geodesic point selection scheme

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19960115)17:1<1::aid-jcc1>3.0.co;2-v ◽

1996 ◽

Vol 17 (1) ◽

pp. 1-18 ◽

Cited By ~ 74

Author(s):

Mark A. Spackman

Keyword(s):

Point Selection ◽

Selection Scheme ◽

Potential Derived Charges

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Electrostatic potential derived charges for enzyme cofactors: methods, correlations, and scaling for organic cofactors

Journal of Chemical Information and Modeling ◽

10.1021/ci00025a033 ◽

1995 ◽

Vol 35 (3) ◽

pp. 617-632 ◽

Cited By ~ 7

Author(s):

John E. Wampler

Keyword(s):

Electrostatic Potential ◽

Enzyme Cofactors ◽

Potential Derived Charges

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Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure

Journal of Computational Chemistry ◽

10.1002/jcc.540140711 ◽

1993 ◽

Vol 14 (7) ◽

pp. 858-866 ◽

Cited By ~ 54

Author(s):

Terry R. Stouch ◽

Donald E. Williams

Keyword(s):

Electrostatic Potential ◽

Fitting Procedure ◽

Potential Derived Charges

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Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution

Journal of Computational Chemistry ◽

10.1002/jcc.540140310 ◽

1993 ◽

Vol 14 (3) ◽

pp. 353-362 ◽

Cited By ~ 21

Author(s):

Joseph J. Urban ◽

George R. Famini

Keyword(s):

Aqueous Solution ◽

Force Field ◽

Molecular Mechanics ◽

Gas Phase ◽

Electrostatic Potential ◽

Force Field Calculations ◽

Potential Derived Charges

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Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine

Journal of Computational Chemistry ◽

10.1002/jcc.540130512 ◽

1992 ◽

Vol 13 (5) ◽

pp. 622-632 ◽

Cited By ~ 64

Author(s):

T.R. Stouch ◽

Donald E. Williams

Keyword(s):

Electrostatic Potential ◽

Potential Derived Charges

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Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(92)87170-5 ◽

1992 ◽

Vol 256 ◽

pp. 249-269 ◽

Cited By ~ 24

Author(s):

Christopher A. Reynolds ◽

Gyorgy G. Ferenczy ◽

W.Graham Richards

Keyword(s):

Electrostatic Potentials ◽

Potential Derived Charges

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potential derived charges
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model

A Variational Definition of Electrostatic Potential Derived Charges

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response

Potential derived charges using a geodesic point selection scheme

Electrostatic potential derived charges for enzyme cofactors: methods, correlations, and scaling for organic cofactors

Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure

Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution

Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine

Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges

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potential derived chargesRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model

A Variational Definition of Electrostatic Potential Derived Charges

D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response

Potential derived charges using a geodesic point selection scheme

Electrostatic potential derived charges for enzyme cofactors: methods, correlations, and scaling for organic cofactors

Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure

Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution

Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine

Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges

potential derived charges
Recently Published Documents