(Q47163259)

10 January 2018

title

Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time (English)

1 reference

10 January 2018

3

Klaus Schulten

1 reference

10 January 2018

1

Ivan Teo

1 reference

10 January 2018

Christopher G Mayne

2

1 reference

10 January 2018

Tony Lelièvre

series ordinal

4

1 reference

10 January 2018

publication date

9 May 2016

1 reference

10 January 2018

Journal of Chemical Theory and Computation

published in

1 reference

10 January 2018

volume

12

1 reference

10 January 2018

issue

6

1 reference

10 January 2018

page(s)

2983-2989

1 reference

10 January 2018

Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Adaptive multilevel splitting in molecular dynamics simulations

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Force Field for Peptides and Proteins based on the Classical Drude Oscillator

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Functional efficacy of adenosine A₂A receptor agonists is positively correlated to their receptor residence time

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Forward flux sampling for rare event simulations

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

How does a drug molecule find its target binding site?

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

The free energy landscape of small molecule unbinding

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Drug-target residence time: critical information for lead optimization.

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

A lipid pathway for ligand binding is necessary for a cannabinoid G protein-coupled receptor

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Slow-Onset Inhibition of the FabI Enoyl Reductase from Francisella tularensis : Residence Time and in Vivo Activity

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Transition networks for modeling the kinetics of conformational change in macromolecules

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Scalable molecular dynamics with NAMD

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Unfolding of titin immunoglobulin domains by steered molecular dynamics simulation

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Enzyme-inhibitor association thermodynamics: explicit and continuum solvent studies

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Markov models of molecular kinetics: generation and validation

23 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

A multiple replica approach to simulate reactive trajectories.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

Computing ensembles of transitions from stable states: Dynamic importance sampling.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5724379

The use of proflavin as an indicator in temperature-jump studies of the binding of a competitive inhibitor to trypsin

15 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27159059

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Sampling Rare Switching Events in Biochemical Networks

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27159059

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/ACS.JCTC.6B00277

1 reference

10 January 2018

PMC publication ID

5724379

1 reference

10 January 2018

PubMed publication ID

27159059

1 reference

10 January 2018