Kvantno kemijski izračun jakosti vodikovih veza u molekuli DNK

undergraduate thesis

• Title (english): Quantumchemical calculations of hydrogen bonds strengths in DNA molecule
• Author: Ana Antolović
• Mentor: Vladimir Dananić (mentor)
• Committee member: Vladimir Dananić (predsjednik povjerenstva)
• Committee member: Dajana Kučić Grgić (član povjerenstva)
• Committee member: Iva Movre Šapić (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2020-09-23, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Svrha ovoga rada je prikazati kako se mogu primijeniti kvantnokemijski izračuni za određivanje jakosti vodikove veze u molekuli DNK. Ovo međudjelovanje ključno je za normalan i ispravan rad samih stanica, odnosno samog života. Izračuni su izvršeni u programskom paketu “GAUSSIAN 09” uporabom teorije funkcionala gustoće (DFT). Izvršeni izračuni daju dobar opći odnos u energijama reakcija, ali pokazuju znatna odstupanja od eksperimentalnih vrijednosti. Uzrok takvih odstupanja leži u nemogućnosti simulacije stvarnog okruženja u kojem se odvijaju reakcije.

Abstract (english)

The purpose of this thesis is to show how quantum chemical calculations can be applied to determine the strength of a hydrogen bond in a DNA molecule. This interaction is crucial for the normal and proper functioning of the cells themselves, or life itself. The calculations were performed in the software package “GAUSSIAN 09” using Density functional theory (DFT). Performed calculations give a good general relation in the energy reaction, but show significant deviations from the experimental values. The cause of such deviations lies in the impossibility of simulating the real environment in which the reactions take place.

• Keywords: deoksiribonukleinska kiselina(DNK); vodikova veza; kvantnokemijski izračun
• Keywords (english): deoxyribonucleic acid (DNA); hydrogen bond; quantum chemical calculation
• Language: croatian
• URN:NBN: urn:nbn:hr:149:357781
• Study programme: Title: Environmental Engineering - Undergraduate study; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Closed access
• Created on: 2023-05-02 08:25:00