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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

630

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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

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

1,437

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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

400

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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

639

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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

493

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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

435

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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

308

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Theoretical and Computational Chemistry

Working Paper

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal

Version 4 posted 03 December 2021

983

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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

1,053

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Refine Search

15 results in Polarizable Force Field in Keywords: Polarizable Force Field

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

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

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

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

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

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

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

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

15 results in Keywords: Polarizable Force Field