DTA

Digital Theses Archive

 

Tesi etd-11292020-214635

Type of thesis
Corsi integrativi
Author
DEANGELI, GIULIO
URN
etd-11292020-214635
Title
Molecular Dynamics in neurodegeneration: from biophysical and statistical-mechanical backgrounds to novel therapeutic horizons
Structure
Cl. Sc. Sperimentali - Medicina
Course
SCIENZE MEDICHE - SCIENZE MEDICHE
Committee
Tutor Prof. RECCHIA, FABIO ANASTASIO
Relatore Prof.ssa MENNUCCI, BENEDETTA
Relatore Prof. BOZZI, YURI
Presidente Prof. EMDIN, MICHELE
Membro Dott.ssa CASIERI, VALENTINA
Membro Prof. COCEANI, FLAVIO
Membro Prof. LIONETTI, VINCENZO
Membro Prof. PASSINO, CLAUDIO
Membro Dott.ssa ANGELONI, DEBORA
Membro Prof. MEOLA, MARIO
Membro Prof. PETRUCCI, ILARIA
Membro Dott. GIANNONI, ALBERTO
Keywords
  • bioinformatics
  • molecular dynamics
  • neurodegeneration
  • neuroscience
  • statistical mechanics
Exam session start date
15/12/2020;
Availability
parziale
Abstract
The present Thesis explores the theoretical background and practical application of in silico techniques in the world of neuroscience and neurodegeneration, with particular reference to Molecular Dynamics (MD).<br>Firstly, the Thesis recapitulates the physical fundaments underlying the implementation of modern force fields. Secondly, Newtonian mechanical laws are examined, to explain the mechanistic evolution in time of a system of atoms. Thirdly, after introducing the mathematical formalisms of the Lagrangian, the Legendre transform and the Hamiltonian, a set of statistical mechanical descriptors is formally derived, to express the most relevant thermodynamic properties of a system of atoms. Finally, all the most prominent experimental results of MD are analyzed, concerning neuroscience and neurodegenerative diseases.
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