(Q37747057)

22 August 2017

Quantifying uncertainty and sampling quality in biomolecular simulations (English)

1 reference

22 August 2017

Daniel M Zuckerman

2

0 references

Alan Grossfield

object named as

Alan Grossfield

series ordinal

1

0 references

language of work or name

1 reference

1 January 2009

1 reference

Annual reports in computational chemistry

22 August 2017

1 reference

22 August 2017

5

1 reference

22 August 2017

23-48

1 reference

Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Ensemble-based convergence analysis of biomolecular trajectories

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Conformational sampling and dynamics of membrane proteins from 10-nanosecond computer simulations.

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Dynamics of folded proteins

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

On the structural convergence of biomolecular simulations by determination of the effective sample size

22 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Quasi-harmonic method for studying very low frequency modes in proteins.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Automatic discovery of metastable states for the construction of Markov models of macromolecular conformational dynamics

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Assessing equilibration and convergence in biomolecular simulations

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Convergence of sampling in protein simulations.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Replica Monte Carlo simulation of spin glasses.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Automatic identification of discrete substates in proteins: singular value decomposition analysis of time-averaged crystallographic refinements.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2865156

Peptide conformational equilibria computed via a single-stage shifting protocol

1 September 2018

1 reference

12 December 2020

Large-amplitude nonlinear motions in proteins

1 reference

12 December 2020

How Efficient Is Replica Exchange Molecular Dynamics? An Analytic Approach

1 reference

12 December 2020

Ergodic convergence properties of supercooled liquids and glasses

1 reference

12 December 2020

Convergence of molecular dynamics simulations of membrane proteins

1 reference

12 December 2020

Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

1 reference

Crossref

https://api.crossref.org/works/10.1016%2FS1574-1400%2809%2900502-7

7 January 2021

inferred from DOI database lookup

Replica-exchange molecular dynamics method for protein folding

1 reference

Crossref

https://api.crossref.org/works/10.1016%2FS1574-1400%2809%2900502-7

7 January 2021

inferred from DOI database lookup

A Second Look at Canonical Sampling of Biomolecules using Replica Exchange Simulation

1 reference

Crossref

https://api.crossref.org/works/10.1016%2FS1574-1400%2809%2900502-7

7 January 2021

inferred from DOI database lookup

Identifiers

DOI

10.1016/S1574-1400(09)00502-7

1 reference

release_okn3jr6hzjhdfntcuzsolgav4i

22 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/okn3jr6hzjhdfntcuzsolgav4i

24 November 2022

mapped directly with Wikidata item

PMC publication ID

2865156

1 reference

PMC publication ID

2865156

22 August 2017

PubMed publication ID

20454547

1 reference

PMC publication ID

2865156