Davide Provasi

2PUBLICATIONS
1CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsStatistical mechanics in chemistry
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Publications (2)

|Oct 02, 2020
A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors.

João Marcelo Lamim Ribeiro, Davide Provasi, Marta Filizola

|Dec 17, 2018
An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber.

Derya Meral, Davide Provasi, Marta Filizola

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Marta Filizola