(Q56975744)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16689579%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

title

Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase (English)

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21 January 2020

2

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21 January 2020

Ulf Ryde

series ordinal

3

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21 January 2020

author name string

Thomas H Rod

series ordinal

1

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21 January 2020

language of work or name

English

0 references

publication date

1 May 2006

1 reference

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Journal of Chemical Physics

21 January 2020

published in

1 reference

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21 January 2020

volume

124

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21 January 2020

issue

17

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21 January 2020

page(s)

174503

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Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures

21 January 2020

cites work

1 reference

Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

1 reference

Comparative study of generalized Born models: protein dynamics

21 January 2018

1 reference

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

21 January 2018

1 reference

Free energy landscape of protein folding in water: Explicit vs. implicit solvent

21 January 2018

1 reference

Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?

21 January 2018

1 reference

Simulation of the folding equilibrium of α-helical peptides: A comparison of the generalized Born approximation with explicit solvent

21 January 2018

1 reference

How dihydrofolate reductase facilitates protonation of dihydrofolate

21 January 2018

1 reference

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

21 January 2018

1 reference

Constant pH molecular dynamics with proton tautomerism

21 January 2018

1 reference

Constant pH molecular dynamics in generalized Born implicit solvent

21 January 2018

1 reference

Biomolecular simulations at constant pH.

21 January 2018

1 reference

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

21 January 2018

1 reference

Theoretical Perspectives on the Reaction Mechanism of Serine Proteases: The Reaction Free Energy Profiles of the Acylation Process

21 January 2018

1 reference

Role of Asp102 in the catalytic relay system of serine proteases: a theoretical study

21 January 2018

1 reference

New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations.

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Crystal structure of catechol O-methyltransferase

21 January 2018

1 reference

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

Optimized atomic radii for protein continuum electrostatics solvation forces.

21 January 2018

1 reference

Atomic Radii for Continuum Electrostatics Calculations on Nucleic Acids

21 January 2018

1 reference

Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

21 January 2018

1 reference

Catalytic hydroxyl/amine dyads within serine proteases

21 January 2018

1 reference

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

21 January 2018

1 reference

Comparative study of generalized born models: Born radii and peptide folding

21 January 2018

1 reference

Constant-pH molecular dynamics using continuous titration coordinates

21 January 2018

1 reference

Accurate QM/MM Free Energy Calculations of Enzyme Reactions: Methylation by Catechol O-Methyltransferase

21 January 2018

1 reference

Quantum mechanical free energy barrier for an enzymatic reaction

21 January 2018

1 reference

Novel generalized Born methods

21 January 2018

1 reference

The coordination of the catalytic zinc in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2186635

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16689579%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

1 reference