Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials (Q35051978)

6 August 2017

Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials (English)

1 reference

6 August 2017

Jiyao Wang

1

1 reference

6 August 2017

Yuqing Deng

series ordinal

2

1 reference

6 August 2017

Benoît Roux

series ordinal

3

1 reference

6 August 2017

language of work or name

English

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publication date

14 July 2006

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6 August 2017

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6 August 2017

91

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6 August 2017

8

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6 August 2017

2798-2814

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describes a project that uses

6 August 2017

molecular dynamics simulation

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inferred from title

cites work

Implicit solvent models

1 reference

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The N-terminal end of the catalytic domain of SRC kinase Hck is a conformational switch implicated in long-range allosteric regulation

8 July 2018

1 reference

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Direct calculation of the binding free energies of FKBP ligands

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Calculation of absolute protein-ligand binding free energy from computer simulations

8 July 2018

1 reference

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Development and testing of a general amber force field

8 July 2018

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Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy

8 July 2018

1 reference

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On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.

8 July 2018

1 reference

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

8 July 2018

1 reference

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On the calculation of absolute macromolecular binding free energies

8 July 2018

1 reference

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Free energy simulations come of age: protein-ligand recognition

8 July 2018

1 reference

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Virtual screening and fast automated docking methods.

8 July 2018

1 reference

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Recognition of specific DNA sequences.

8 July 2018

1 reference

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Design of RNA-binding proteins and ligands

8 July 2018

1 reference

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

8 July 2018

1 reference

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Developing a dynamic pharmacophore model for HIV-1 integrase.

8 July 2018

1 reference

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Energetic dissection of specificity in serine proteases

8 July 2018

1 reference

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

8 July 2018

1 reference

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"New view" of protein folding reconciled with the old through multiple unfolding simulations.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

The statistical-thermodynamic basis for computation of binding affinities: a critical review

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Computational methods to predict binding free energy in ligand-receptor complexes

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Crystal structures of human calcineurin and the human FKBP12-FK506-calcineurin complex

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Classical electrostatics in biology and chemistry

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

X-ray structure of calcineurin inhibited by the immunophilin-immunosuppressant FKBP12-FK506 complex

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Solvation energy in protein folding and binding

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Free energy via molecular simulation: applications to chemical and biomolecular systems

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Excluded volume approximation to protein-solvent interaction. The solvent contact model

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Chemistry and Biology of the Immunophilins and Their Immunosuppressive Ligands

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Atomic solvation parameters applied to molecular dynamics of proteins in solution

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Calculation of absolute protein-ligand binding affinity using path and endpoint approaches

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Grand canonical Monte Carlo simulations of water in protein environments.

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin.

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Contributions to the binding free energy of ligands to avidin and streptavidin.

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Evaluation of protein-protein association energies by free energy perturbation calculations.

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Ligand solvation in molecular docking.

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Theory of biomolecular recognition

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Atomic solvation parameters in the analysis of protein-protein docking results

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Free Energy Landscape of A-DNA to B-DNA Conversion in Aqueous Solution

25 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

An Efficient Mean Solvation Force Model for Use in Molecular Dynamics Simulations of Proteins in Aqueous Solution

9 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1578458

Computational binding studies of human pp60c-src SH2 domain with a series of nonpeptide, phosphophenyl-containing ligands

9 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16844742

12 December 2020

inferred from PubMed ID database lookup

Optimized Monte Carlo data analysis

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16844742

12 December 2020

inferred from PubMed ID database lookup

Estimation of the binding affinities of FKBP12 inhibitors using a linear response method

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16844742

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1529/BIOPHYSJ.106.084301

1 reference

6 August 2017

1 reference

6 August 2017

1 reference