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Izračun reaktivnosti etilen oksida pri alkiliranju DNA = Computation of reactivity of ethylene oxide for DNA alkylation : diplomska nalogaKranjc, AgataV diplomskem delu smo se osredotoèili na kvantno kemijski izraèun konstante reakcijske hitrosti za reakcijo alkiliranja gvanina z etilen oksidom. Hitrost kemijske reakcije karcinogenih snovi z DNA ... namreè korelira s hitrostjo razvojaneoplazij. Z razumevanjem karcinogeneze na molekularni ravni in s kvantno kemijskimi pristopi lahko dobro napovedujemo, kako moèan karcinogen jedoloèena snov in kako hitre poskodbe DNA lahko prièakujemo. Izraèun konstante reakcijske hitrosti smo naredili s teorijo gostotnih funkcionalov (DFT) na nivoju B3LYPž6-31G. Popravke v harmonski aproksimaciji smo izraèunali z energijo nièelnega vibracijskega nivoja, prispevek polarnega topila (vode) k prosti energiji aktivacije pa smo upostevali z metodo reakcijskega polja topila in Langevinovih dipolov (LD). Izraèunana prosta energija aktivacije je prenizka glede na eksperimentalno vrednost. Metoda LD,ki smo jo uporabili za izraèun proste energije hidratacije ni parametrizirana za epoksidne zvrsti. Preprièani smo, da bo vkljuèitev eksplicitnega polja topila znatno izboljsala ujemanje z eksperimentom. Kljub vsemu lahko zakljuèimo, da kvantno kemijski pristopi veliko prispevajo k razumevanju karcinogeneze s strani doloèanja jakosti karcinogenih snovi in hitrosti nastanka poskodb DNA, ki so prvi pogoj za nastanek tumorjev.Type of material - undergraduate thesisPublication and manufacture - Ljubljana : [Kranjc, A.], 2004Language - slovenianCOBISS.SI-ID - 1535089
Author
Kranjc, Agata
Other authors
Kikelj, Danijel |
Mavri, Janez
Topics
DNA |
gvanin |
poškodbe DNA |
karcinogeneza |
vibracijska analiza |
metode
Library/institution |
City | Acronym | For loan | Other holdings |
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Faculty of Pharmacy, Ljubljana | Ljubljana | FFALJ |
reading room 1 cop.
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JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Kranjc, Agata | |
Kikelj, Danijel | 01463 |
Mavri, Janez | 08611 |
Source: Personal bibliographies
and: SICRIS
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