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

Project Information

UBioRec

Grant agreement ID: 795116

DOI

10.3030/795116

Project closed

EC signature date 12 April 2018

Start date 1 June 2018

End date 31 May 2020

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 195 454,80

EU contribution

€ 195 454,80

Coordinated by

UNIVERSITY COLLEGE LONDON
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (2)

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