20.500.12556/DKUM-72070 Vpliv mikrovalov na zvijanje e2 -peptida: računalniški pristop The effect of microwave irradiation on the folding of e2 -peptides: a computational approach Tehnologija je iz dneva v dan bolj integrirana v naše življenje. Hiter razvoj nam je prinesel veliko naprav, ki nam olajšujejo vsakodnevno življene. Veliko število teh komunikacijskih, navigacijskih in skpektroskopskuh naprav pri delovanju izseva mikrovalove. Zaradi visoke izpostavljenosti mikrovalovom je pomembno, da preučimo morebitne negativne vplive te tehnologije. V ta namen smo se odločili, da raziščemo vpliv mikrovalov na gardnike neših teles - peptide. Ubrali smo računalniški pristop in s pomočjo molekulske dinamike preučevali vpliv mikrovalov na zvijanje betapeptida. Z uporabo razklopljnenih termostatov smo ločeno nastavljali rotacijsko, translacijsko in vibracijsko temperaturo sistema betapeptida v raztopini. Primerjali smo zvijanje peptida pod pogoji klasičnega in mikrovalovnega segrevanja in prišli do zaključka, da rotacijsko gibanje polarnega metanola prekine vodikove vezi med topilom in peptidom, kar vodi do tvorbe novih vodikovih vezi med atomi vijačnice. Posledica tega je kompaktnjše zvitje betapeptida. Prav taki strnjeni agregati lahko vodijo do nastanka amiloidnih nitk, ki so povezane z nevrodegenerativnimi boloznimi, kot je Alzheimerjeva bolezen. Technology is an ever more integrated part of our lives. The fast evolution brought us many gadgets that ease our lives. Microwaves play a vital role in communication, navigation and spectroscopy devices. Because of the omnipresent microwave radiation it is important to determine the possibility of any detrimental health effects. For the propose we decided to investigate the effect of microwave iradiation on the building blocks of our body, peptides. We chose a computational approach and with the help of molecular dynamics analyzed the folding behaviour of a beta peptide in methanol under microwave radiation. The decoupled thermostats allowed us to control the translational, vibrational and rotational temperatures of the system with the betapeptide in solution separately. We compared the folding behaviour under conventional heating and microwave heating and came to the conclusion that the increased rotational motion of the methanol molecules, that is caused by the microwaves ,breaks of the H-bonds between the solvent and solute and leads to increased formation of intramolecular H-bonds. This results in a more compact folding of the beta peptide. Such peptides can aggregate and form amyloid fibrils which have been linked to neurodegenerative didorders like Alzheimer disease. Mikrovalovi simulacije molekulske dinamike betapeptid zvijanje Microwaves simulations of molecular dynamics beta-peptide peptide folding true true false [S. Kocbek] Slovenski jezik Angleški jezik Diplomsko delo/naloga 2018-09-10 06:39:44 2018-10-05 08:42:55 2022-08-01 21:56:01 2019-07-11 19:05:02 2018 0 Maribor 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 54-732(043.2) 21968662 URN:SI:UM:DK:PKBZSIFL UN_Kocbek_Simon_2018.pdf UN_Kocbek_Simon_2018.pdf 1 56090DF6936F8FB506157E176F009BF8 f10c58b415b7e8f99a4b57db85876c1e4be13c74fc0864edee3112599ed5a400 60cea840-7c10-11eb-bb7a-00155d0001ca 20.500.12556/dkum/c52b6874-2f17-48ff-8fff-0d019ef47345 https://dk.um.si/Dokument.php?lang=slv&id=130079 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0