Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration models (Q34086562)

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English	Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration models	scientific article

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9 February 2020

Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration models (English)

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9 February 2020

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9 February 2020

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Yang Zhong

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1 September 2010

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9 February 2020

Journal of Physical Chemistry B

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9 February 2020

114

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9 February 2020

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9 February 2020

11076-11092

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9 February 2020

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

1 reference

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

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

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Interfacial structure, thermodynamics, and electrostatics of aqueous methanol solutions via molecular dynamics simulations using charge equilibration models

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5 July 2018

Revised charge equilibration potential for liquid alkanes.

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Origin and control of superlinear polarizability scaling in chemical potential equalization methods

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Thermodynamic and structural properties of methanol-water solutions using nonadditive interaction models

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5 July 2018

Recent applications of Kirkwood-Buff theory to biological systems

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5 July 2018

Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability

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Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

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CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.

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Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds

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Molecular segregation observed in a concentrated alcohol-water solution.

1 reference

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Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations

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28 October 2018

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

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

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A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model

1 reference

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Methanol-water solutions: a bi-percolating liquid mixture

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1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

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1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

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Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study

1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

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1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

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A Hirshfeld partitioning of polarizabilities of water clusters

1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

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1 reference

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1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

12 December 2020

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hydration of methanol in aqueous solution

1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/20687517

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JP101597R

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9 February 2020

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9 February 2020

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9 February 2020

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