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Physical Chemistry

Working Paper

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

Daniel Bregante, Matthew Chan, Jun Zhi Tan, E. Zeynep Ayla, Christopher P. Nicholas, Diwakar Shukla, David Flaherty

Version 1 posted 26 November 2020

1,421

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Biological and Medicinal Chemistry

Working Paper

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Ruidan Shen, Rory Crean, Sean Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

Version 2 posted 05 April 2021

390

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Theoretical and Computational Chemistry

Working Paper

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

890

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Biological and Medicinal Chemistry

Working Paper

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Walker M. Jones, Aaron G. Davis, R. Hunter Wilson, Katherine L. Elliott, Isaiah Sumner

Version 1 posted 29 August 2018

666

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1

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Theoretical and Computational Chemistry

Working Paper

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson

Version 1 posted 29 July 2019

732

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,004

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Theoretical and Computational Chemistry

Working Paper

On Protein Preferential Solvation in Water:Glycerol Mixtures

Nicolas Cheron, Margaux Naepels, Eva Pluharova, Damien Laage

Version 1 posted 10 December 2019

547

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Physical Chemistry

Working Paper

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Matthias Stein, Sergey Melnikov

Version 1 posted 06 September 2018

792

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Theoretical and Computational Chemistry

Working Paper

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

Mihail Bogojeski, Leslie Vogt-Maranto, Mark E. Tuckerman, Klaus-Robert Mueller, Kieron Burke

Version 1 posted 06 May 2019

1,705

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6

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Physical Chemistry

Working Paper

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

Nicolas Dubouis, Chanbum Park, Michael Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg

Version 4 posted 27 February 2019

1,167

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655 results in Molecular dynamics in Keywords: Molecular dynamics

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

On Protein Preferential Solvation in Water:Glycerol Mixtures

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Density Functionals with Quantum Chemical Accuracy: From Machine Learning to Molecular Dynamics

Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram

655 results in Keywords: Molecular dynamics