20.500.12556/RUL-172651 Simulacija vezave substrata na encim na osnovi molekulske dinamike Molecular dynamics-based simulation of substrate binding to the enzyme Molekulska dinamika (MD) je računalniška metoda za simulacije, ki že pogosto nadomešča klasične eksperimentalne metode. Na podlagi drugega Newtonovega zakona opisuje premike in interakcije atomov. V diplomski nalogi so na kratko opisana orodja, ki pripomorejo k delovanju MD. Izvedena in analizirana je bila simulacija vezave laktoze na ϐ-galaktozidazo pri različnih začetnih razdaljah med substratom in aktivnim mestom. Rezultati kažejo močno povezavo med velikostjo privlačnih interakcij in razdaljo med encimom ter substratom. Molecular dynamics is computational method which is already replacing classical experimental methods. It describes movement and interactions of atoms based on second Newton’s law. In the thesis, there are tools described that contribute to molecular dynamics to work. The binding of lactose to β-Galactosidase was simulated and analysed at different initial distances between substrate and active site. The results show a strong correlation between a magnitude of attractive interactions and distance bewteen enzyme and substrate. molekulska dinamika encim substrat vezava Gromacs molecular dynamics enzyme substrate binding Gromacs true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2025-09-10 12:20:16 2025-09-10 12:20:18 2025-11-07 12:28:13 0000-00-00 00:00:00 2025 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 25678 256358915 Frelih_Lenart_-_Simulacija_vezave_substrata_na_encim_na_osnovi_molekulske_dinamike.pdf Frelih_Lenart_-_Simulacija_vezave_substrata_na_encim_na_osnovi_molekulske_dinamike.pdf 1 B7461169ED2EE0F2454D71285E5AF442 b74c23b57b7c6137adbfa3c55123c184965e9061363b13e5ee17fc085ecc3c07 96f93453-8e2f-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=216641 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0