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Biological and Medicinal Chemistry

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Physical Chemistry

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Gaetano Calabró

4 results in Authors: Gaetano Calabró

Biological and Medicinal Chemistry

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren

Version 2 posted 13 February 2019

876

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Theoretical and Computational Chemistry

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

149

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Physical Chemistry

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

Version 3 posted 05 March 2019

1,285

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Theoretical and Computational Chemistry

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

Yunhui Ge, Gaetano Calabro, Christophe Bayly, David Mobley

Version 1 posted 08 September 2021

798

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