Buch Mundó, Ignasi (Date of defense: 2012-06-29)
Investigation of protein-ligand interactions has been a long-standing application for molecular dynamics (MD) simulations given its importance to drug design. However, relevant timescales for biomolecular ...
Skalic, Miha (Date of defense: 2019-07-30)
Designing novel drugs is a complex process which requires finding molecules in a vast chemical space that bind to a specific biomolecular target and have favorable physio-chemical properties. Machine ...
Varela Rial, Alejandro (Date of defense: 2022-02-21)
The affinity of a drug to its target protein is one of the key properties of a drug. Although there are experimental methods to measure the binding affinity, they are expensive and relatively slow. ...
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 ...
Jiménez Luna, José (Date of defense: 2019-10-24)
Deep learning approaches have become increasingly popular in the last years thanks to their state-of the-art performance in fields such as computer vision and natural language understanding. The first ...
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 ...
Herrera Nieto, Pablo (Date of defense: 2020-07-17)
Over the last decades molecular dynamics simulations have been successfully applied to relevant biological problems such as protein-ligand, protein-protein binding as well as protein folding. A perfect ...
Stanley, Nathaniel H. (Date of defense: 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 (Date of defense: 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 (Date of defense: 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 ...