2 papers
q-bio.QM2020
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin +2
SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorith…
q-bio.BM2018
Simulations meet Machine Learning in Structural Biology
Adrià Pérez, Gerard Martínez-Rosell, Gianni De Fabritiis
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force fiel…