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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

475

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1

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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

698

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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

1,070

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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

425

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Energy

Working Paper

DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium

Kateryna Goloviznina, Maria-Chiara Notarangelo, Julien Tranchida, Emeric Bourasseau, Mathieu Salanne

Version 1 posted 26 November 2024

212

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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

662

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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

1,523

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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

661

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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

388

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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

348

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17 results in Polarizable Force Field in Keywords: Polarizable Force Field

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

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

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

DFT-based Polarizable Ion Models for Molten Rare-earth Chlorides: from Lanthanum to Europium

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

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

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

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

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

17 results in Keywords: Polarizable Force Field