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Biological and Medicinal Chemistry

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Piero Procacci

5 results in Authors: Piero Procacci

Biological and Medicinal Chemistry

Interaction of Hydroxychloroquine with SARS-CoV2 Functional Proteins Using All-atoms Non-equilibrium Alchemical Simulations

Piero Procacci, Marina Macchiagodena, Marco Pagliai, Guido Guarnieri, Francesco Iannone

Version 1 posted 17 April 2020

1,012

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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

622

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Theoretical and Computational Chemistry

Relative binding free energy between chemically distant compounds using a bidirectional nonequilibrium approach

Version 1 posted 22 February 2022

367

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Theoretical and Computational Chemistry

Dealing with induced fit, conformational selection and secondary poses in molecular dynamics simulations for reliable free energy predictions

Version 2 posted 03 November 2023

273

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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

399

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