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Water models

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7 results in Keywords: Water models

Physical Chemistry

Working Paper

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab

Version 1 posted 26 December 2018

636

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Physical Chemistry

Working Paper

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Mattia Perrone, Riccardo Capelli, Charly Empereur-mot, Ali Hassanali, Giovanni M. Pavan

Version 1 posted 27 July 2023

143

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Theoretical and Computational Chemistry

Working Paper

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

Joao Victor de Souza Cunha, Francesc Sabanes Zariquiey, Agnieszka K. Bronowska

Version 1 posted 13 February 2019

684

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Catalysis

Working Paper

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

Shalini Yadav, Vandana Kardam, Ankita Tripathi, Shruti T G, Kshatresh Dubey

Version 1 posted 09 August 2022

398

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Theoretical and Computational Chemistry

Working Paper

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

Sachini P. Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron Elbourne, Alessia C. G. Weiss, Chris F. McConville, Agilio Padua, David A. Winkler, Margarida Costa Gomes, Tamar L. Greaves, Quinn A. Besford, Tu C. Le, Andrew J. Christofferson

Version 1 posted 06 July 2021

4,139

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Theoretical and Computational Chemistry

Working Paper

Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

Johanna-Barbara Linse, Jochen S. Hub

Version 1 posted 18 March 2021

844

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Materials Chemistry

Working Paper

Monitoring water harvesting in metal-organic frameworks, one water molecule at a time

Kelly M. Hunter, Francesco Paesani

Version 1 posted 01 December 2023

136

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7 results in Water models in Keywords: Water models

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

Monitoring water harvesting in metal-organic frameworks, one water molecule at a time

7 results in Keywords: Water models