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Development and Testing of a Reference Computational Platform for Understanding Biomolecular Recognition


Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

Author(s): Carolina Estarellas, Salvatore Scaffidi, Giorgio Saladino, Francesca Spyrakis, Lorella Franzoni, Carles Galdeano, Axel Bidon-Chanal, Francesco Luigi Gervasio, F. Javier Luque
Published in: The Journal of Physical Chemistry Letters, Issue 10/23, 2019, Page(s) 7333-7339, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.9b02861

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Author(s): Rhys Evans, Ladislav Hovan, Gareth A. Tribello, Benjamin P. Cossins, Carolina Estarellas, Francesco L. Gervasio
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00075

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