Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems (Q30485543)

18 August 2017

Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems (English)

1 reference

18 August 2017

Lianqing Zheng

1 reference

18 August 2017

Mengen Chen

series ordinal

1 reference

18 August 2017

Wei Yang

series ordinal

1 reference

18 August 2017

language of work or name

English

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publication date

15 December 2008

1 reference

Proceedings of the National Academy of Sciences of the United States of America

18 August 2017

1 reference

18 August 2017

105

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18 August 2017

1 reference

18 August 2017

20227-20232

1 reference

pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling.

18 August 2017

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2629259

High Apparent Dielectric Constant Inside a Protein Reflects Structural Reorganization Coupled to the Ionization of an Internal Asp

14 July 2018

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2629259

Escaping free-energy minima

14 July 2018

1 reference

PubMed Central

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2629259

Optimal estimates of free energies from multistate nonequilibrium work data

14 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

Efficient sampling of protein structures by model hopping.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

Multiple-site titration curves of proteins: an analysis of exact and approximate methods for their calculation

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

Assessing the Accuracy of Metadynamics†

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

Quantitative computer simulations of biomolecules: A snapshot

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0810631106

A hybrid recursion method to robustly ensure convergence efficiencies in the simulated scaling based free energy simulations

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19075242

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1073/PNAS.0810631106

1 reference

18 August 2017

0 references

1 reference

18 August 2017

PubMed publication ID

19075242

1 reference