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Theoretical and Computational Chemistry

(4)

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Working Paper

(4)

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Over 3 years

(4)

Keywords

Hydration Free Energy Calculations

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4 results in Keywords: Hydration Free Energy Calculations

Theoretical and Computational Chemistry

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

Version 1 posted 29 May 2020

814

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1

Citations

Theoretical and Computational Chemistry

Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software

Hannes H. Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, Donghyuk Suh, Benoît Roux, David L. Mobley, Julien Michel

Version 1 posted 04 June 2018

961

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Theoretical and Computational Chemistry

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Version 2 posted 11 June 2020

723

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Theoretical and Computational Chemistry

Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach

Braden Kelly, William Smith

Version 3 posted 07 January 2020

1,226

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