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Recent theoretical and computational advances for modeling protein-ligand binding affinities
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Europe PubMed Central
PMCID
3445424
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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
review article
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Europe PubMed Central
title
Recent theoretical and computational advances for modeling protein-ligand binding affinities
(English)
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stated in
Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
main subject
ligand binding
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based on heuristic
inferred from title
computational biology
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based on heuristic
inferred from title
author
Emilio Gallicchio
series ordinal
1
1 reference
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Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
author name string
Ronald M Levy
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2
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Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
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12 February 2020
publication date
1 January 2011
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Europe PubMed Central
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3445424
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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
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12 February 2020
published in
Advances in protein chemistry and structural biology
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Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
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12 February 2020
volume
85
1 reference
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Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
page(s)
27-80
1 reference
stated in
Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3445424
retrieved
22 September 2018
Temperature weighted histogram analysis method, replica exchange, and transition paths.
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=3445424
retrieved
22 September 2018
High-throughput calculation of protein-ligand binding affinities: modification and adaptation of the MM-PBSA protocol to enterprise grid computing.
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=3445424
retrieved
22 September 2018
Calculation of absolute protein-ligand binding affinity using path and endpoint approaches
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=3445424
retrieved
22 September 2018
Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima 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=3445424
retrieved
22 September 2018
Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding
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=3445424
retrieved
22 September 2018
Tork: Conformational analysis method for molecules and complexes
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=3445424
retrieved
22 September 2018
Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods
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=3445424
retrieved
22 September 2018
Cavities in molecular liquids and the theory of hydrophobic solubilities
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=3445424
retrieved
22 September 2018
Computer simulations with explicit solvent: recent progress in the thermodynamic decomposition of free energies and in modeling electrostatic effects.
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=3445424
retrieved
22 September 2018
Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches
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=3445424
retrieved
22 September 2018
Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme
1 reference
stated in
PubMed
reference URL
https://pubmed.ncbi.nlm.nih.gov/21920321
retrieved
12 December 2020
based on heuristic
inferred from PubMed ID database lookup
Optimized Monte Carlo data analysis
1 reference
stated in
PubMed
reference URL
https://pubmed.ncbi.nlm.nih.gov/21920321
retrieved
12 December 2020
based on heuristic
inferred from PubMed ID database lookup
Identifiers
DOI
10.1016/B978-0-12-386485-7.00002-8
1 reference
stated in
Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
PMCID
3445424
1 reference
stated in
Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
PubMed ID
21920321
1 reference
stated in
Europe PubMed Central
PMCID
3445424
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21920321%20AND%20SRC:MED&resulttype=core&format=json
retrieved
12 February 2020
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