Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers. (Q33636172)

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6 February 2020

title

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers (English)

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6 February 2020

author name string

Christopher M Baker

series ordinal

1

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publication date

25 August 2009

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Journal of Molecular Modeling

6 February 2020

published in

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volume

16

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issue

3

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page(s)

567-576

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CHARMM: the biomolecular simulation program

6 February 2020

cites work

1 reference

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Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

21 June 2018

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Revised charge equilibration potential for liquid alkanes.

21 June 2018

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Understanding the dielectric properties of liquid amides from a polarizable force field.

21 June 2018

1 reference

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Empirical force fields for biological macromolecules: overview and issues.

21 June 2018

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2818097

Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest.

30 October 2018

1 reference

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Water polarizability in condensed phase: ab initio evaluation by cluster approach

30 October 2018

1 reference

12 December 2020

Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits

1 reference

12 December 2020

Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field

1 reference

12 December 2020

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

1 reference

12 December 2020

The polarizability of point-polarizable water models: density functional theory/molecular mechanics results

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12 December 2020

Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

1 reference

12 December 2020

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers

1 reference

12 December 2020

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

1 reference

12 December 2020

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

10.1007/S00894-009-0572-4

Identifiers

DOI

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6 February 2020

PubMed publication ID

19705172

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