(Q30655357)

18 October 2017

Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations (English)

1 reference

molecular dynamics simulation

18 October 2017

0 references

corrigendum / erratum

Corrigendum: Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations

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author

Sergio Decherchi

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Walter Rocchia

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

author name string

Luca Mollica

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Syeda Rehana Zia

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Roberto Gaspari

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

Andrea Cavalli

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

language of work or name

English

0 references

publication date

23 June 2015

1 reference

18 October 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

volume

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

page(s)

11539

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

13 June 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Population based reweighting of scaled molecular dynamics

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Discovery of 1,2,4-Triazine Derivatives as Adenosine A 2A Antagonists using Structure Based Drug Design

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

How does a drug molecule find its target binding site?

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Adenosine-derived inhibitors of 78 kDa glucose regulated protein (Grp78) ATPase: insights into isoform selectivity

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Recent progress in the discovery of adenosine A(2A) receptor antagonists for the treatment of Parkinson's disease.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Canonical sampling through velocity rescaling

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Drug-target residence time and its implications for lead optimization

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Development and testing of a general amber force field

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4477625

Calculation of relative free energy via indirect pathways

20 June 2018

1 reference

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design

21 January 2018

1 reference

Bootstrap Methods: Another Look at the Jackknife

21 January 2018

1 reference

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale.

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Über die Dissociationswärme und den Einfluss der Temperatur auf den Dissociationsgrad der Elektrolyte

21 January 2018

1 reference

COCI

https://opencitations.net/index/api/v1/citations/10.1515/ZPCH-1889-0408

7 September 2024

Identifiers

DOI

10.1038/SREP11539

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

Dimensions Publication ID

13 June 2020

1039447077

0 references

Fatcat ID

release_72otxgmgrrdm3pjmdcrynu6q3m

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/72otxgmgrrdm3pjmdcrynu6q3m

mapped directly with Wikidata item

24 November 2022

based on heuristic

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

PubMed publication ID

26103621

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26103621%20AND%20SRC:MED&resulttype=core&format=json