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

John E. Wampler

doi:10.1021/ci00025a033

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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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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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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On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy ofcis- andtrans-N-methyl-acetamide

Journal of Computational Chemistry ◽

10.1002/jcc.540121010 ◽

1991 ◽

Vol 12 (10) ◽

pp. 1232-1236 ◽

Cited By ~ 75

Author(s):

Piotr Cieplak ◽

Peter Kollman

Keyword(s):

Free Energy ◽

Molecular Mechanics ◽

Electrostatic Potential ◽

Force Fields ◽

Solvation Free Energy ◽

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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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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Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values

Journal of Computational Chemistry ◽

10.1002/jcc.540110202 ◽

1990 ◽

Vol 11 (2) ◽

pp. 159-169 ◽

Cited By ~ 121

Author(s):

Gyorgy G. Ferenczy ◽

Christopher A. Reynolds ◽

W. Graham Richards

Keyword(s):

Electrostatic Potential ◽

Electrostatic Potentials ◽

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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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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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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Similarity of molecular electrostatic potential distributions in a series of HMG-CoA reductase inhibitors. Preliminary results

Journal de Chimie Physique ◽

10.1051/jcp/1991882639 ◽

1991 ◽

Vol 88 ◽

pp. 2639-2644 ◽

Cited By ~ 1

Author(s):

U Cosentino ◽

G Moro ◽

D Pitea

Keyword(s):

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Hmg Coa Reductase ◽

Preliminary Results ◽

Reductase Inhibitors ◽

Hmg Coa Reductase Inhibitors ◽

Coa Reductase

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