Multiple Ligand Unbinding Pathways and Ligand-Induced Destabilization Revealed by WExplore (Q47952207)

From Wikidata

Jump to navigation Jump to search

scientific article published in February 2017

edit

Language	Label	Description	Also known as
English	Multiple Ligand Unbinding Pathways and Ligand-Induced Destabilization Revealed by WExplore	scientific article published in February 2017

Statements

instance of

scholarly article

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

title

Multiple Ligand Unbinding Pathways and Ligand-Induced Destabilization Revealed by WExplore (English)

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

author

Alex Dickson

series ordinal

1

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

Samuel Lotz

series ordinal

2

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

author name string

Alex Dickson

series ordinal

1

1 reference

stated in

Europe PubMed Central

PubMed publication ID

28256222

retrieved

7 February 2018

reference URL

http://europepmc.org/abstract/MED/28256222

Samuel D Lotz

series ordinal

2

1 reference

stated in

Europe PubMed Central

PubMed publication ID

28256222

retrieved

7 February 2018

reference URL

http://europepmc.org/abstract/MED/28256222

language of work or name

English

0 references

publication date

1 February 2017

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

published in

Biophysical Journal

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

volume

112

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

issue

4

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

page(s)

620-629

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

cites work

The drug-target residence time model: a 10-year retrospective

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations.

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

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

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Fragment-based exploration of binding site flexibility in Mycobacterium tuberculosis BioA.

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

pH-dependent transient conformational states control optical properties in cyan fluorescent protein

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Efficient in silico exploration of RNA interhelical conformations using Euler angles and WExplore

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Markov state models of biomolecular conformational dynamics

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Harnessing allostery: a novel approach to drug discovery

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

WExplore: hierarchical exploration of high-dimensional spaces using the weighted ensemble algorithm.

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Funnel metadynamics as accurate binding free-energy method

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Native states of fast-folding proteins are kinetic traps.

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Molecular determinants of drug-receptor binding kinetics

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

MSMBuilder2: Modeling Conformational Dynamics at the Picosecond to Millisecond Scale

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

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

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

How does a drug molecule find its target binding site?

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

The Free Energy Landscape of Small Molecule Unbinding

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Large-scale conformational sampling of proteins using temperature-accelerated molecular dynamics

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

CHARMM: the biomolecular simulation program

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Escaping free-energy minima

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Weighted-ensemble Brownian dynamics simulations for protein association reactions

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

16 June 2018

Ligand Release Pathways Obtained with WExplore: Residence Times and Mechanisms

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

14 August 2018

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

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

14 August 2018

Exact rate calculations by trajectory parallelization and tilting

1 reference

stated in

PubMed Central

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5340210

retrieved

14 August 2018

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

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/28256222

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Separating forward and backward pathways in nonequilibrium umbrella sampling.

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/28256222

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The protein folding network

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/28256222

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Flow-Dependent Unfolding and Refolding of an RNA by Nonequilibrium Umbrella Sampling

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/28256222

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A comprehensive analysis of the influence of drug binding kinetics on drug action at molecular and systems levels

1 reference

stated in

PubMed

reference URL

https://pubmed.ncbi.nlm.nih.gov/28256222

retrieved

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

DOI

10.1016/J.BPJ.2017.01.006

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

PMC publication ID

5340210

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

PubMed publication ID

28256222

1 reference

stated in

Europe PubMed Central

PMC publication ID

5340210

retrieved

16 June 2018

reference URL

http://europepmc.org/abstract/PMC/5340210

 

Sitelinks

Wikipedia(0 entries)

edit

Wikibooks(0 entries)

edit

Wikinews(0 entries)

edit

Wikiquote(0 entries)

edit

Wikisource(0 entries)

edit

Wikiversity(0 entries)

edit

Wikivoyage(0 entries)

edit

Wiktionary(0 entries)

edit

Multilingual sites(0 entries)

edit

Retrieved from "https://www.wikidata.org/w/index.php?title=Q47952207&oldid=2177037362"