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14 results in Keywords: polarizable force field

Theoretical and Computational Chemistry

Working Paper

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

Erik A. Vazquez-Montelongo, G. Andres Cisneros, Hugo Flores

Version 1 posted 07 June 2019

649

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Physical Chemistry

Working Paper

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 30 April 2018

1,045

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Physical Chemistry

Working Paper

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya

Version 1 posted 11 February 2019

634

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Physical Chemistry

Working Paper

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Ruslan N. Tazhigulov, Justin Provazza, David Coker, Ksenia B. Bravaya

Version 1 posted 07 July 2020

623

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Theoretical and Computational Chemistry

Working Paper

Preorganized electric fields facilitate ion binding and permeation in voltage-gated sodium channel Nav1.7

Yi Zheng, Taoyi Chen, Valerie Vaissier Welborn

Version 1 posted 26 April 2024

165

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Theoretical and Computational Chemistry

Working Paper

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

Xiliang Lian, Mathieu Salanne

Version 2 posted 18 September 2023

348

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Physical Chemistry

Working Paper

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

Anmol Kumar, Alexander D. MacKerell Jr.

Version 1 posted 29 February 2024

360

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Theoretical and Computational Chemistry

Working Paper

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

Agilio Padua, Kateryna Goloviznina, Margarida Costa Gomes, Zheng Gong

Version 4 posted 22 January 2021

1,416

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Theoretical and Computational Chemistry

Working Paper

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

Rae Corrigan, Andrew Thiel, Jack Lynn, Thomas Casavant, Pengyu Ren, Jay Ponder, Michael Schnieders

Version 2 posted 26 May 2023

298

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Theoretical and Computational Chemistry

Working Paper

Appraisal of dispersion damping functions for the effective fragment potential method

Kevin Carter-Fenk, John Herbert

Version 1 posted 25 January 2022

151

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14 results in polarizable force field in Keywords: polarizable force field

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

Preorganized electric fields facilitate ion binding and permeation in voltage-gated sodium channel Nav1.7

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

Appraisal of dispersion damping functions for the effective fragment potential method

14 results in Keywords: polarizable force field