ETD

Archivio digitale delle tesi discusse presso l'Università di Pisa

Tesi etd-01312022-092125


Tipo di tesi
Tesi di dottorato di ricerca
Autore
BONDANZA, MATTIA
URN
etd-01312022-092125
Titolo
A Multiscale Strategy for Light Induced Processes in Biosystems: the Case of Orange Carotenoid Protein
Settore scientifico disciplinare
CHIM/02
Corso di studi
SCIENZE CHIMICHE E DEI MATERIALI
Relatori
tutor Prof.ssa Mennucci, Benedetta
Parole chiave
  • electronyc structure
  • surface hopping
  • molecular dynamics
  • orange carotenoid protein
  • photochemistry
Data inizio appello
14/02/2022
Consultabilità
Non consultabile
Data di rilascio
14/02/2025
Riassunto
Biological structures able to sense light and convert it in biological signals are widespread in Nature, however we have only begun to understand their working mechanism. The reason for this is that the molecular mechanisms happening in large biological matrices are very elusive phenomena that can only be studied with very advanced, and not broadly available, experimental techniques. Computational methods are very powerful tools that can be used in the study of those processes to formulate hypotheses, make predictions and connect
macroscopic observations to atomic level information. In this work, we propose the application of a method-agnostic multiscale strategy to tackle open problems regarding photo-responsive proteins. Our strategy combines a wide range of methodologies to deal with the different timescales involved in the processes, from light absorption to signal propagation. This paradigm is used in a pilot application to reveal
the mechanism of photoactivation of the orange carotenoid protein.
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