A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes. - Wikidata - wikimedia - TriplyDB

A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

http://www.wikidata.org/entity/Q37330116

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Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM Calculations Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Liquid water simulations with the density fragment interaction approach.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.

P2860

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P2860

A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

http://www.wikidata.org/entity/Q37330116

description

article científic

@ca

article scientifique

@fr

articolo scientifico

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artigo científico

@pt

bilimsel makale

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scientific article published on October 2008

@en

vedecký článok

@sk

vetenskaplig artikel

@sv

videnskabelig artikel

@da

vědecký článek

@cs

name

A pseudobond parametrization f ...... anical simulations of enzymes.

@en

A pseudobond parametrization f ...... anical simulations of enzymes.

@nl

type

label

A pseudobond parametrization f ...... anical simulations of enzymes.

@en

A pseudobond parametrization f ...... anical simulations of enzymes.

@nl

prefLabel

A pseudobond parametrization f ...... anical simulations of enzymes.

@en

A pseudobond parametrization f ...... anical simulations of enzymes.

@nl

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Journal of Chemical Physics

P1476

A pseudobond parametrization f ...... anical simulations of enzymes.

@en

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Aron J Cohen

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Hao Hu

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Jerry M Parks

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Weitao Yang

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase.

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

A new genetic algorithm technique in optimization of permanent 125I prostate implants.

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.

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154106

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scholarly article

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10.1063/1.2994288

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15

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129

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2008-10-01T00:00:00Z

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19045175

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2736614

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