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7 results in Keywords: TIP3P

Biological and Medicinal Chemistry

Working Paper

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Fatima Sajadi, Christopher Rowley

Version 1 posted 13 April 2018

1,115

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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

1,032

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Theoretical and Computational Chemistry

Working Paper

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan Ivanov

Version 1 posted 25 March 2024

184

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Theoretical and Computational Chemistry

Working Paper

Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water

José Guadalupe Rosas Jiménez, Balázs Fábián, Gerhard Hummer

Version 1 posted 31 July 2024

383

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Theoretical and Computational Chemistry

Working Paper

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Javad Noroozi, William Smith

Version 1 posted 06 December 2019

2,121

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Biological and Medicinal Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

223

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

287

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7 results in TIP3P in Keywords: TIP3P

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

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

Calculated hydration free energies become less accurate with increases in molecular weight

Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

7 results in Keywords: TIP3P