(Q35169470)

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Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD).

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD). (English)

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

author name string

Wei Jiang

1

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Milan Hodoscek

2

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Benoît Roux

3

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

publication date

1 October 2009

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Europe PubMed Central

PubMed publication ID

6 August 2017

Journal of Chemical Theory and Computation

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Europe PubMed Central

PubMed publication ID

6 August 2017

5

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

10

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

2583-2588

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

28 July 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

28 July 2018

Multiplexed-replica exchange molecular dynamics method for protein folding simulation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

28 July 2018

Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

27 September 2018

From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

27 September 2018

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

27 September 2018

Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3157678

27 September 2018

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/21857812

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Increasing the Efficiency of Free Energy Calculations Using Parallel Tempering and Histogram Reweighting

1 reference

https://pubmed.ncbi.nlm.nih.gov/21857812

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/CT900223Z

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

ResearchGate publication ID

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