(Q33782655)

29 July 2017

title

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

1 reference

29 July 2017

author

Christopher J Fennell

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

David L. Mobley

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

author name string

Karisa L Wymer

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

language of work or name

English

0 references

publication date

17 April 2014

1 reference

Journal of Physical Chemistry B

29 July 2017

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

volume

118

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

issue

24

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

page(s)

6438-6446

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

13 June 2020

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New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

4 July 2018

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

4 July 2018

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Blind prediction of solvation free energies from the SAMPL4 challenge.

4 July 2018

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Systematic improvement of a classical molecular model of water

4 July 2018

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Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization

4 July 2018

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4 July 2018

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4 July 2018

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4 July 2018

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4 July 2018

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4 July 2018

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4 July 2018

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Oil/water transfer is partly driven by molecular shape, not just size

4 July 2018

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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

4 July 2018

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Electronic continuum model for molecular dynamics simulations

4 July 2018

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Automatic atom type and bond type perception in molecular mechanical calculations

4 July 2018

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GROMACS: fast, flexible, and free

4 July 2018

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Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

4 July 2018

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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

4 July 2018

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4 July 2018

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Development and testing of a general amber force field

4 July 2018

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

4 July 2018

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Canonical dynamics: Equilibrium phase-space distributions

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4064691

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

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4064691

Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

30 October 2018

1 reference

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Optimizing solute-water van der Waals interactions to reproduce solvation free energies.

30 October 2018

1 reference

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Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4064691

Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4064691

Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

30 October 2018

1 reference

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A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models

30 October 2018

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

30 October 2018

1 reference

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A potential model for the study of ices and amorphous water: TIP4P/Ice.

30 October 2018

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Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field

30 October 2018

1 reference

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Rational determination of charge distributions for free energy calculations

30 October 2018

1 reference

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Calculation of the free energy of solvation for neutral analogs of amino acid side chains

30 October 2018

1 reference

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Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models

30 October 2018

1 reference

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A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions

30 October 2018

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12 December 2020

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

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12 December 2020

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

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12 December 2020

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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12 December 2020

Identifiers

DOI

10.1021/JP411529H

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json

13 June 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24702668%20AND%20SRC:MED&resulttype=core&format=json