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Using MD Simulations To Calculate How Solvents Modulate Solubility.

Using MD Simulations To Calculate How Solvents Modulate Solubility.

http://www.wikidata.org/entity/Q37095169

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Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Predicting Binding Free Energies: Frontiers and Benchmarks.Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting.

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Using MD Simulations To Calculate How Solvents Modulate Solubility.

http://www.wikidata.org/entity/Q37095169

description

article científic

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article scientifique

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articolo scientifico

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artigo científico

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bilimsel makale

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scientific article published on 15 February 2016

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vedecký článok

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vetenskaplig artikel

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videnskabelig artikel

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vědecký článek

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name

Using MD Simulations To Calculate How Solvents Modulate Solubility.

@en

Using MD Simulations To Calculate How Solvents Modulate Solubility.

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type

label

Using MD Simulations To Calculate How Solvents Modulate Solubility.

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Using MD Simulations To Calculate How Solvents Modulate Solubility.

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prefLabel

Using MD Simulations To Calculate How Solvents Modulate Solubility.

@en

Using MD Simulations To Calculate How Solvents Modulate Solubility.

@nl

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ACS.JCTC.5B00934

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Journal of Chemical Theory and Computation

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Using MD Simulations To Calculate How Solvents Modulate Solubility.

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Andrew S Paluch

http://www.w3.org/2001/XMLSchema#string

David L Mobley

http://www.w3.org/2001/XMLSchema#string

Kayla L Young

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Kevin Hoang

http://www.w3.org/2001/XMLSchema#string

Shannon Cao

http://www.w3.org/2001/XMLSchema#string

Shuai Liu

http://www.w3.org/2001/XMLSchema#string

P2860

ACPYPE - AnteChamber PYthon Parser interfacE

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Automatic atom type and bond type perception in molecular mechanical calculations

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

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

Lead optimization mapper: automating free energy calculations for lead optimization.

The Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.

Alchemical prediction of hydration free energies for SAMPL.

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field.

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

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1930-1941

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10.1021/ACS.JCTC.5B00934

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2016-02-15T00:00:00Z

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4945102

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