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Maurice Karrenbrock

3 results in Authors: Maurice Karrenbrock

Theoretical and Computational Chemistry

Absolute Binding Free Energies with OneOPES

Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, Francesco Luigi Gervasio

Version 2 posted 01 August 2024

1,222

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Theoretical and Computational Chemistry

Addressing sub-optimal poses in non-equilibrium alchemical calculations

Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, Francesco Luigi Gervasio

Version 1 posted 03 October 2023

462

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Biological and Medicinal Chemistry

A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints

Maurice Karrenbrock, Piero Procacci, Francesco Luigi Gervasio

Version 1 posted 28 February 2023

691

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