(Q34398608)

1 August 2017

title

Long route or shortcut? A molecular dynamics study of traffic of thiocholine within the active-site gorge of acetylcholinesterase (English)

1 reference

1 August 2017

Martin Weik

3

0 references

Joel L. Sussman

object named as

Joel L Sussman

7

0 references

author name string

Yechun Xu

1

1 reference

1 August 2017

Jacques-Philippe Colletier

2

1 reference

1 August 2017

Guangrong Qin

4

1 reference

1 August 2017

Hualiang Jiang

5

1 reference

1 August 2017

Israel Silman

6

1 reference

1 August 2017

language of work or name

English

0 references

publication date

1 December 2010

1 reference

1 August 2017

1 reference

1 August 2017

volume

99

1 reference

1 August 2017

issue

12

1 reference

1 August 2017

page(s)

4003-4011

1 reference

Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms

1 August 2017

cites work

1 reference

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The gates of ion channels and enzymes

6 July 2018

1 reference

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Analysis of the reaction of carbachol with acetylcholinesterase using thioflavin T as a coupled fluorescence reporter

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Shoot-and-Trap: Use of specific x-ray damage to study structural protein dynamics by temperature-controlled cryo-crystallography

6 July 2018

1 reference

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Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray versus molecular dynamics

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Use of a 'caged' analogue to study the traffic of choline within acetylcholinesterase by kinetic crystallography

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Protein complex formation by acetylcholinesterase and the neurotoxin fasciculin-2 appears to involve an induced-fit mechanism

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Structural insights into substrate traffic and inhibition in acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Acetylcholinesterase: 'classical' and 'non-classical' functions and pharmacology

6 July 2018

1 reference

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A new and rapid colorimetric determination of acetylcholinesterase activity

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Molecular dynamics of acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Pathways of ligand clearance in acetylcholinesterase by multiple copy sampling.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

A modular treatment of molecular traffic through the active site of cholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs

6 July 2018

1 reference

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Mouse acetylcholinesterase unliganded and in complex with huperzine A: a comparison of molecular dynamics simulations

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Conformation gating as a mechanism for enzyme specificity

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Acetylcholinesterase: role of the enzyme's charge distribution in steering charged ligands toward the active site

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

VMD: visual molecular dynamics

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

An electrostatic mechanism for substrate guidance down the aromatic gorge of acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Electrostatic attraction by surface charge does not contribute to the catalytic efficiency of acetylcholinesterase

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Structure and dynamics of the active site gorge of acetylcholinesterase: synergistic use of molecular dynamics simulation and X-ray crystallography

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

6 July 2018

Acetylcholinesterase.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Acetylcholinesterase: enhanced fluctuations and alternative routes to the active site in the complex with fasciculin-2.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Inhibition of Drosophila melanogaster acetylcholinesterase by high concentrations of substrate

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Molecular dynamics of mouse acetylcholinesterase complexed with huperzine A.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

External and internal electrostatic potentials of cholinesterase models

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Open "back door" in a molecular dynamics simulation of acetylcholinesterase.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3000518

Electrostatic steering of substrate to acetylcholinesterase: analysis of field fluctuations

27 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21156143

12 December 2020

inferred from PubMed ID database lookup

Efficient product clearance through exit channels in substrate hydrolysis by acetylcholinesterase

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21156143

12 December 2020

inferred from PubMed ID database lookup

Nonequilibrium analysis alters the mechanistic interpretation of inhibition of acetylcholinesterase by peripheral site ligands

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21156143

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1016/J.BPJ.2010.10.047

1 reference

release_vd3bi7dudrbrlcu67qw4xhwhoi

1 August 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/vd3bi7dudrbrlcu67qw4xhwhoi

24 November 2022

mapped directly with Wikidata item

PMC publication ID

3000518

1 reference

1 August 2017

1 reference