(Q34409381)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

review article

1 reference

title

Blind prediction of solvation free energies from the SAMPL4 challenge (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

author name string

Karisa L Wymer

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

Nathan M Lim

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

J Peter Guthrie

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

publication date

11 March 2014

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

10 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

volume

28

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

issue

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

page(s)

135-150

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s10822-014-9718-2

10 March 2020

exact match

0 references

cites work

A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration

1 reference

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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

6 July 2018

1 reference

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The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations

6 July 2018

1 reference

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Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.

6 July 2018

1 reference

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Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

Charge group partitioning in biomolecular simulation

6 July 2018

1 reference

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Conformer generation with OMEGA: learning from the data set and the analysis of failures

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

ZINC: a free tool to discover chemistry for biology

6 July 2018

1 reference

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Alchemical prediction of hydration free energies for SAMPL.

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic 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=4006301

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

6 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4006301

Development and testing of a general amber force field

6 July 2018

1 reference

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

6 July 2018

1 reference

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The SAMPL2 blind prediction challenge: introduction and overview.

6 July 2018

1 reference

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Predictions of hydration free energies from all-atom molecular dynamics simulations.

21 January 2018

1 reference

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SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

21 January 2018

1 reference

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Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

SAMPL2 and continuum modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

Prediction of the free energy of hydration of a challenging set of pesticide-like compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9718-2

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24615156

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The SAMPL3 blind prediction challenge: transfer energy overview

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24615156

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-014-9718-2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/MobleyWLG14

10 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json

10 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24615156%20AND%20SRC:MED&resulttype=core&format=json