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1.
Od matematike do razvoja zdravil
Dušanka Janežič, 2012, review article

Abstract: Razvoj novih zdravil je dolgotrajen in drag proces, saj celotni postopek od ideje do končnega izdelka običajno zahteva vsaj deset let raziskav in več kot milijardo dolarjev. Z uporabo novih matematičnih pristopov in modernih računalnikov skušamo skrajšati in poceniti predvsem zgodnje faze razvoja, pri čemer nas zanimajo tarčne biološke molekule, ki so vpletene v potek različnih bolezni. V Laboratoriju za molekularno modeliranje na Kemijskem inštitutu v Ljubljani razvijamo nova matematična orodja za uporabo na področju razvoja novih zdravil. Z algoritmi, ki temeljijo na teoriji grafov in metodah simulacije molekulske dinamike, preučujemo tarčne biološke molekule in pridobivamo pomembne podatke za optimiziranje zgodnjih stopenj razvoja novih zdravil.
Found in: osebi
Keywords: simulacija molekulske dinamike, teorija grafov, razvoj zdravil
Published: 15.10.2013; Views: 1670; Downloads: 15
URL Full text (0,00 KB)

2.
Fullerenes via their automorphism groups
Klavdija Kutnar, Dragan Marušič, Dušanka Janežič, 2010, original scientific article

Found in: osebi
Keywords: matematika, morfologija, avtomorfizem, fulereni
Published: 15.10.2013; Views: 1641; Downloads: 12
URL Full text (0,00 KB)

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ProBiS-ligands
Janez Konc, Dušanka Janežič, 2015, published scientific conference contribution abstract

Found in: osebi
Published: 15.10.2015; Views: 1224; Downloads: 14
URL Full text (0,00 KB)

6.
Razvoj spletnega uporabniškega vmesnika za program molekularnega sidranja
Tanja Štular, 2015, undergraduate thesis

Found in: osebi
Keywords: razvoj zdravil, molekularno sidranje, spletn uporabniški vmesnik, razvoj aplikacije, Candock
Published: 15.10.2015; Views: 1352; Downloads: 24
URL Full text (0,00 KB)

7.
Status of women in STEM in Slovenia
Rachelle S. Heller, Dušanka Janežič, Ivana Uršič, 2015, published scientific conference contribution abstract

Found in: osebi
Keywords: STEM, Status of Women, National Study, status of women, national study
Published: 08.08.2016; Views: 1044; Downloads: 31
URL Full text (0,00 KB)
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8.
Protein binding site prediction algorithms in pharmaceutical discovery
Dušanka Janežič, 2015, published scientific conference contribution abstract (invited lecture)

Found in: osebi
Keywords: proteini, algoritmi, farmacevtstvo, farmacija
Published: 08.08.2016; Views: 983; Downloads: 15
URL Full text (0,00 KB)

9.
H274Y's effect on oseltamivir resistance
Muhammad Yusuf, Nornisah Mohamed, Suriyati Mohamad, Dušanka Janežič, K. V. Damodaran, Habibah A. Wahab, 2016, original scientific article

Abstract: Increased reports of oseltamivir (OTV)-resistant strains of the influenza virus, such as the H274Y mutation on its neuraminidase (NA), have created some cause for concern. Many studies have been conducted in the attempt to uncover the mechanism of OTV resistance in H274Y NA. However, most of the reported studies on H274Y focused only on the drug-bound system, so the direct effects of the mutation on NA itself prior to drug binding still remain unclear. Therefore, molecular dynamics simulations of NA in apo form, followed by principal component analysis and interaction energy calculations, were performed to investigate the structural changes of the NA binding site as a result of the H274Y mutation. It was observed that the disruption of the NA binding site due to the H274Y mutation was initiated by the repulsive effect of Y274 on the 250-loop, which in turn altered the hydrogen-bonding network around residue 274. The rotated W295 side chain caused the upward movement of the 340-loop. Consequently, sliding box docking results suggested that the binding pathway of OTV was compromised because of the disruption of this binding site. This study also highlighted the importance of the functional group at C6 of the sialic acid mimicry. It is hoped that these results will improve the understanding of OTV resistance and shed some light on the design of a novel anti-influenza drug.
Found in: osebi
Keywords: influenza, neuraminidase, H274Y, oseltamivir, molecular dynamics
Published: 08.08.2016; Views: 876; Downloads: 43
URL Full text (0,00 KB)

10.
Ligand-protein binding and ligand-based virtual screening using maximum clique algorithm
Dušanka Janežič, Janez Konc, 2015, published scientific conference contribution abstract

Found in: osebi
Keywords: ligand-protein binding, virtual screening, clique algorithm
Published: 08.08.2016; Views: 993; Downloads: 15
URL Full text (0,00 KB)

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