Ferruz Capapey, Noelia (Date of defense: 2016-03-04)
Understanding how receptor-ligand interactions occur is a first step towards designing new drugs. The complete reconstruction of the binding process in a drug-receptor system provides all the ...
Martínez Rosell, Gerard (Date of defense: 2017-12-20)
In this thesis we apply molecular dynamics (MD) simulations and other in silico techniques in drug discovery. Specifically, (a) we developed an algorithm to detect cryptic pockets based on MD simulations ...