(Q80369348)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:15268405%20AND%20SRC:MED&resulttype=core&format=json

31 December 2019

title

Free energy simulations: use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence (English)

1 reference

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31 December 2019

3

Martin Karplus

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31 December 2019

author name string

Wei Yang

series ordinal

1

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31 December 2019

Ryan Bitetti-Putzer

series ordinal

2

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31 December 2019

publication date

1 February 2004

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Journal of Chemical Physics

31 December 2019

published in

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31 December 2019

volume

120

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31 December 2019

issue

6

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31 December 2019

page(s)

2618-2628

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Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems

31 December 2019

cites work

1 reference

11 October 2022

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Comparison of simple potential functions for simulating liquid water

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Approximating the Shapiro-Wilk W-test for non-normality

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Molecular dynamics with coupling to an external bath

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Binding free energy differences in a TCR-peptide-MHC complex induced by a peptide mutation: a simulation analysis.

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The meaning of component analysis: decomposition of the free energy in terms of specific interactions.

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Transition path sampling: throwing ropes over rough mountain passes, in the dark.

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Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration

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Simulation of activation free energies in molecular systems

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11 October 2022

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Relative energies of binding for antibody-carbohydrate-antigen complexes computed from free-energy simulations

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11 October 2022

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Free energy simulations: the meaning of the individual contributions from a component analysis.

1 reference

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Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations 1 1A. R. Fersht

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11 October 2022

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Estimating pKa values for pentaoxyphosphoranes

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The missing link between thermodynamics and structure in F1-ATPase

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An analysis of variance test for normality (complete samples)

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Nonequilibrium Equality for Free Energy Differences

1 reference

11 October 2022

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Free energy simulations come of age: protein-ligand recognition

1 reference

11 October 2022

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High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1063/1.1638996

Identifiers

DOI

10.1063/1.1638996

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:15268405%20AND%20SRC:MED&resulttype=core&format=json

31 December 2019

1 reference