2024-03-29T00:51:20Zhttps://www.tdx.cat/oai/requestoai:www.tdx.cat:10803/3632122024-03-15T10:57:34Zcom_10803_236col_10803_690278
nam a 5i 4500
Molecular dynamics
High-throughput
Drug discovery
Ligand binding
Markov state models
Dinàmica molecular
Medicaments-Descobriment
Lligands (Bioquímica)
Understanding ligand-receptor recognition by means of high-throughput molecular dynamics : a perspective for drug discovery
[Barcelona] :
Universitat Pompeu Fabra,
2016
Accés lliure
http://hdl.handle.net/10803/363212
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Ferruz Capapey, Noelia,
autor
Programa de doctorat en Biomedicina,
degree
1 recurs en línia (174 pàgines)
Tesi
Doctorat
Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut
2016
Universitat Pompeu Fabra. Departament de Ciències Experimentals i de la Salut
Tesis i dissertacions electròniques
De Fabritiis, Gianni,
supervisor acadèmic
Sanz, Ferran,
supervisor acadèmic
TDX
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 physical-chemistry variables for rational design of inhibitors of a chosen target, an important step in drug discovery. Although very powerful, direct experimental observation of full binding processes is very hard to perform.
In this thesis, by using high-throughput molecular dynamics in the distributed computing project GPUGRID.net and analysing the resulting data by Markov state models (MSM), we successfully estimated kinetics, thermodynamics and binding modes for different molecular systems. In the initial works, we focused on estimating the potency of inhibitor-protein complexes. In subsequent studies, we described more complex pictures of binding, taking into account the receptor dynamics or other binding molecules. The results are promising and establish the methodology as a very powerful tool in the first stages of the drug discovery pipeline.
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