Mostrando ítems 1-5 de 5
Ferruz Capapey, Noelia (Fecha de defensa: 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 (Fecha de defensa: 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 ...
Stanley, Nathaniel H. (Fecha de defensa: 2015-04-24)
This thesis has been about the use of a simulation technique, known as molecular dynamics simulations, to study biophysics in proteins that have historically been difficult to study with other methods. ...
Doerr, Stefan (Fecha de defensa: 2016-09-16)
Molecular dynamics has established itself over the last years as a strong tool for structure-based molecular investigation in biology. Stefan Doerr's thesis concerns the application of machine learning ...
Pérez Culubret, Adrià (Fecha de defensa: 2022-01-27)
Caracteritzar la dinàmica de les proteïnes és essencial per tal d'entendre la connexió entre seqüència i funció. La simulació de dinàmiques moleculars és una de les tècniques principals per a estudiar ...