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Theoretical and Computational Chemistry

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Braden Kelly

2 results in Authors: Braden Kelly

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

1,308

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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

773

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