(Q37118439)

18 August 2017

Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration (English)

1 reference

18 August 2017

3

J Andrew McCammon

1 reference

18 August 2017

Mikolai Fajer

1

1 reference

PMCID

2651661

18 August 2017

Donald Hamelberg

series ordinal

2

1 reference

18 August 2017

3 September 2008

1 reference

Journal of Chemical Theory and Computation

18 August 2017

1 reference

18 August 2017

4

1 reference

18 August 2017

10

1 reference

18 August 2017

1565-1569

1 reference

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

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Direct calculation of the binding free energies of FKBP ligands

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Sampling of slow diffusive conformational transitions with accelerated molecular dynamics

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulations.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2651661

Exploring multiple timescale motions in protein GB3 using accelerated molecular dynamics and NMR spectroscopy

3 September 2018

1 reference

12 December 2020

A statistical analysis of the precision of reweighting-based simulations

1 reference

12 December 2020

A Hamiltonian Replica Exchange Approach and Its Application to the Study of Side-Chain Type and Neighbor Effects on Peptide Backbone Conformations

1 reference

12 December 2020

Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT800250M

1 reference

18 August 2017

1 reference

18 August 2017

1 reference

PMCID

2651661