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 ...
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 ...
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 ...