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Home    Μελέτη στοιχειωδών χημικών φαινομένων (Ισομερισμός - Διάσπαση - Μεταφορά ενέργειας) σε βιολογικά μακρομόρια με τεχνικές κβαντικής και κλασικής μηχανικής  

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Identifier 000039006
Title Μελέτη στοιχειωδών χημικών φαινομένων (Ισομερισμός - Διάσπαση - Μεταφορά ενέργειας) σε βιολογικά μακρομόρια με τεχνικές κβαντικής και κλασικής μηχανικής
Alternative Title Investigation of elementary chemical reactions (Isomerism - Bond breaking - Energy transfer) in biological molecules, by means of Quantum and Classical Mechanics
Author Μαυραντωνάκης, Ανδρέας
Thesis advisor Φαράντος, Σταύρος
Abstract By means of quantum and molecular mechanics methods, the interactions between amino acids and carbon nanotubes are studied. During the last decade, carbon nanotubes (Carbon Nanotubes – CNTs) are of considerable interest due to their possible implementation in nanomedicine. It has been reported in many studies, that poly-peptides may be functionalized with CNTs, without loosing their immunological properties. The potential curves for the interactions between various amino acids and: a) CNTs and b) Silicon Carbide nanotubes, are calculated by applying Density Functional Theory (DFT). In other words, bonding and physical sorption are examined in small and large distances from the surface of the tubes. Furthermore, a suitable force field is developed, which can describe the interactions between amino acids and CNTs. The potential is based on the MM3 force field, as implemented in the TINKER molecular package. Some modifications in the original MM3 parameters are done. In all cases, quantum mechanics calculations are performed, in order to extract the new parameters.
Language Greek
Subject Ab initio
Alanine
Aminoacids
CNTs
Carbon Nanotubes
Classical mechanics
Computational
Force field
Fullerenes
Glycine
Molecular mechanics
Nanotubes
Quantum mechanics
SiCNTs
Silicon Carbide Nanotubes
Theoretical
Αλανίνη
Αμινοξέα
Από πρώτες αρχές
Γλυκίνη
Θεωρητικός
Κβαντική μηχανική
Κλασική μηχανική
Μοριακή μηχανική
Νανοσωλήνες Άνθρακα
Νανοσωλήνες Καρβιδίου του Πυριτίου
Πεδίο δυνάμεων
Υπολογιστικός
Φουλλερένια
Issue date 2007-02-21
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Doctoral theses
  Type of Work--Doctoral theses
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