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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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free energies

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6 results in Keywords: free energies

Physical Chemistry

The End of Ice I

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

Version 1 posted 11 July 2019

606

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Theoretical and Computational Chemistry

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 26 February 2021

543

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Theoretical and Computational Chemistry

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Version 2 posted 07 May 2018

841

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Theoretical and Computational Chemistry

Reaction dynamics of Diels-Alder reactions from machine learned potentials

Tom Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte

Version 1 posted 23 June 2022

583

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Theoretical and Computational Chemistry

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

Version 1 posted 24 January 2023

173

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1

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Materials Science

Characterizing Surface Ice-philicity Using Molecular Simulations and Enhanced Sampling

Sean Marks, Zachariah Vicars, Aniket Thosar, Amish Patel

Version 1 posted 13 March 2023

233

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