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Umbrella Sampling SimulationsFree energy prediction

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2 results in Keywords: Umbrella Sampling SimulationsFree energy prediction

Biological and Medicinal Chemistry

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal

Version 3 posted 28 February 2020

930

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Materials Chemistry

On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

Andrés Henao Aristizábal, Yomna Gohar, René Whilhelm, Thomas D. Kühne

Version 2 posted 01 February 2022

619

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