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Theoretical and Computational Chemistry

Working Paper

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Majid Rezaei, Sung Sakong, Axel Gross

Version 1 posted 06 February 2023

403

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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

127

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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

611

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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

623

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Physical Chemistry

Working Paper

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

Roxanne Berthin, Alessandra Serva, Kyle Reeves, Esther Heid, Christian Schroeder, Mathieu Salanne

Version 1 posted 29 June 2021

370

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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

1,283

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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

1,022

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Physical Chemistry

Working Paper

Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations

Jacob M. Kirsh, Jared Bryce Weaver, Steven G. Boxer, Jacek Kozuch

Version 2 posted 02 January 2024

246

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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

186

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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

54

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Refine Search

14 results in Polarizable Force Field in Keywords: Polarizable Force Field

Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte

Appraisal of dispersion damping functions for the effective fragment potential method

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

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

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

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

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations

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

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

14 results in Keywords: Polarizable Force Field