(Q36692853)

15 August 2017

Free energy landscape for the binding process of Huperzine A to acetylcholinesterase (English)

1 reference

15 August 2017

1 reference

Fang Bai

1

0 references

José Onuchic

9

object named as

José N Onuchic

1 reference

15 August 2017

Yechun Xu

2

1 reference

15 August 2017

Jing Chen

3

1 reference

15 August 2017

Qiufeng Liu

4

1 reference

15 August 2017

Junfeng Gu

5

1 reference

15 August 2017

Xicheng Wang

6

1 reference

15 August 2017

Jianpeng Ma

7

1 reference

15 August 2017

Honglin Li

8

1 reference

15 August 2017

Hualiang Jiang

10

1 reference

15 August 2017

language of work or name

English

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publication date

25 February 2013

1 reference

Proceedings of the National Academy of Sciences of the United States of America

15 August 2017

1 reference

15 August 2017

110

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15 August 2017

11

1 reference

15 August 2017

4273-4278

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New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery

15 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Computational drug discovery

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Binding kinetics and mechanism of action: toward the discovery and development of better and best in class drugs

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Specificity quantification of biomolecular recognition and its implication for drug discovery

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Pathway and mechanism of drug binding to G-protein-coupled receptors.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

The free energy landscape of small molecule unbinding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

From protein folding to protein function and biomolecular binding by energy landscape theory

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Troubleshooting computational methods in drug discovery

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Current topics in computer-aided drug design

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Interpretation of the temperature dependence of equilibrium and rate constants.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Drug-target residence time and its implications for lead optimization

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Determining the potency and molecular mechanism of action of insurmountable antagonists

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Biochemical mechanisms of drug action: what does it take for success?

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Acetylcholinesterase complexed with bivalent ligands related to huperzine a: experimental evidence for species-dependent protein-ligand complementarity

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

X-ray structures of Torpedo californica acetylcholinesterase complexed with (+)-huperzine A and (-)-huperzine B: structural evidence for an active site rearrangement

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Speeding molecular recognition by using the folding funnel: the fly-casting mechanism

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

30 September 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Theory of protein folding: the energy landscape perspective

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Spin glasses and the statistical mechanics of protein folding

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Protein folding funnels: a kinetic approach to the sequence-structure relationship

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Mechanisms of protein-ligand association and its modulation by protein mutations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Donepezil dose-dependently inhibits acetylcholinesterase activity in various areas and in the presynaptic cholinergic and the postsynaptic cholinoceptive enzyme-positive structures in the human and rat brain

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

A very short history of structure-based design: how did we get here and where do we need to go?

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

MOLE: a Voronoi diagram-based explorer of molecular channels, pores, and tunnels.

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

Fly-casting in protein-DNA binding: frustration between protein folding and electrostatics facilitates target recognition

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

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

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3600462

A fast and elitist multiobjective genetic algorithm: NSGA-II

5 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1301814110

Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1301814110

The dynamics of drug-target interactions: drug-target residence time and its impact on efficacy and safety

21 January 2018

1 reference

12 December 2020

Energy landscape theory, funnels, specificity, and optimal criterion of biomolecular binding

1 reference

12 December 2020

The role of binding kinetics in therapeutically useful drug action

1 reference

12 December 2020

Kinetic transition network based on trajectory mapping

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1301814110

1 reference

15 August 2017

0 references

1 reference

15 August 2017

PubMed publication ID

23440190

1 reference