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6 results in Keywords: free energy methods

Polymer Science

Working Paper

The effect of local chain stiffness on the mechanism of crystal nucleation in an oligomer melt

Pierre Kawak, Christopher Akiki, Douglas Tree

Version 1 posted 24 March 2023

143

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Physical Chemistry

Working Paper

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

Hang Zhang, Sankaran Sundaresan, Michael Webb

Version 2 posted 22 March 2023

348

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Theoretical and Computational Chemistry

Working Paper

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent Voelz

Version 1 posted 15 June 2023

186

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Polymer Science

Working Paper

The effect of local chain stiffness on oligomer crystallization from a melt

Pierre Kawak, Christopher Akiki, Douglas Tree

Version 1 posted 20 May 2024

Downloads

Physical Chemistry

Working Paper

Precise and accurate determination of the pKw of water via a new protocol within the Blue Moon ensemble

Daniel Muñoz-Santiburcio

Version 2 posted 17 May 2024

166

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Theoretical and Computational Chemistry

Working Paper

A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms

Johanna Schillings, Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 17 January 2024

145

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6 results in free energy methods in Keywords: free energy methods

The effect of local chain stiffness on the mechanism of crystal nucleation in an oligomer melt

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

The effect of local chain stiffness on oligomer crystallization from a melt

Precise and accurate determination of the pKw of water via a new protocol within the Blue Moon ensemble

A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms

6 results in Keywords: free energy methods