(Q84014403)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20372973%20AND%20SRC:MED&resulttype=core&format=json

30 January 2020

title

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

1 reference

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30 January 2020

2

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30 January 2020

author name string

Pavel V Klimovich

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20372973%20AND%20SRC:MED&resulttype=core&format=json

30 January 2020

publication date

6 April 2010

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20372973%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

30 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20372973%20AND%20SRC:MED&resulttype=core&format=json

30 January 2020

volume

24

1 reference

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30 January 2020

issue

4

1 reference

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30 January 2020

page(s)

307-316

1 reference

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https://scigraph.springernature.com/pub.10.1007/s10822-010-9343-7

30 January 2020

exact match

0 references

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12 December 2020

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12 December 2020

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

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12 December 2020

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

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12 December 2020

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Charge asymmetries in hydration of polar solutes.

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The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change

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

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12 December 2020

Absorption spectra and tautomerism of cyanuric acid, melamine and some related compounds

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12 December 2020

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

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Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

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Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

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

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12 December 2020

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

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12 December 2020

Prediction of SAMPL-1 hydration free energies using a continuum electrostatics-dispersion model

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GROMACS: fast, flexible, and free

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Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models

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

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10.1007/S10822-010-9343-7

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20372973%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/KlimovichM10

30 January 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference