(Q41679929)

7 October 2017

Automated sampling assessment for molecular simulations using the effective sample size (English)

1 reference

7 October 2017

3

1 reference

7 October 2017

Xin Zhang

1

1 reference

7 October 2017

Divesh Bhatt

series ordinal

2

1 reference

7 October 2017

language of work or name

1 reference

1 September 2010

1 reference

Journal of Chemical Theory and Computation

7 October 2017

1 reference

7 October 2017

6

1 reference

7 October 2017

10

1 reference

7 October 2017

3048-3057

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

7 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Generalized Born model with a simple, robust molecular volume correction

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Quantifying uncertainty and sampling quality in biomolecular simulations

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Efficient equilibrium sampling of all-atom peptides using library-based Monte Carlo

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Comparing geometric and kinetic cluster algorithms for molecular simulation data

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Exploration of effective potential landscapes using coarse reverse integration

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Parallel tempering: theory, applications, and new perspectives

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Absolute free energies estimated by combining precalculated molecular fragment libraries

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Convergence of folding free energy landscapes via application of enhanced sampling methods in a distributed computing environment

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

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

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Ensemble-based convergence analysis of biomolecular trajectories

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

A role for direct interactions in the modulation of rhodopsin by omega-3 polyunsaturated lipids.

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Multicanonical ensemble: A new approach to simulate first-order phase transitions

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Conformational substates in proteins

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

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

6 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Efficient Generalized Born Models for Monte Carlo Simulations.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Peptide folding kinetics from replica exchange molecular dynamics.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Annealed importance sampling of peptides.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Hierarchical analysis of conformational dynamics in biomolecules: transition networks of metastable states.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

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

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Replica Monte Carlo simulation of spin glasses.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3017371

Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations

18 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21221418

12 December 2020

inferred from PubMed ID database lookup

Calculating rate constants and committor probabilities for transition networks by graph transformation

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21221418

12 December 2020

inferred from PubMed ID database lookup

Convergence of molecular dynamics simulations of membrane proteins

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21221418

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1021/CT1002384

1 reference

release_tz4cyrnr4vhybo4ht3frbohmxi

7 October 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/tz4cyrnr4vhybo4ht3frbohmxi

24 November 2022

mapped directly with Wikidata item

1 reference

7 October 2017

PubMed publication ID

21221418

1 reference