Search

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

648

Downloads

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

1,044

Downloads

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

346

Downloads

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

147

Downloads

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

393

Downloads

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

968

Downloads

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

633

Downloads

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

1,413

Downloads

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

621

Downloads

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

342

Downloads

Citations

Search

Refine Search

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

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

Appraisal of dispersion damping functions for the effective fragment potential method

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

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

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

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

Photoactivation of Cryptochromes Invokes Competing Inter- and Intramolecular Electron Transfer

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

14 results in Keywords: Polarizable Force Field