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 ...
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 ...
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 ...