230 citations · 315 across the 4 of their papers we have counts for
4 papers
Autoencoders for dimensionality reduction in molecular dynamics: collective variable dimension, biasing and transition states
Zineb Belkacemi, Marc Bianciotto, Herve Minoux +3
The heat shock protein 90 (Hsp90) is a molecular chaperone that controls the folding and activation of client proteins using the free energy of ATP hydrolysis. The Hsp90 active sit…
In silico drug repositioning for COVID-19 using absolute binding free energy calculations
Théau Debroise, Rose Hoste, Quentin Chamayou +6
Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding…
Scaffold-constrained molecular generation
Maxime Langevin, Herve Minoux, Maximilien Levesque +1
One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold c…
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…