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Št. zadetkov: 2
QM-CSA: a novel quantum mechanics-based protocol for evaluation of the carcinogen-scavenging activity of polyphenolic compounds
Veronika Furlan, Jelena Tošović, Urban Bren
Izvirni znanstveni članek
Oznake: energija brez aktivacije;polifenoli;glutation;kvantna mehanika;hrana;zdravje;dieta;activation-free energies;chemical carcinogens;polyphenols;guanine;glutathione;quantum mechanical calculations; M11-L and MN12-L DFT functionals;
In this study, a novel quantum mechanics-based protocol for the evaluation of carcinogenscavenging activity (QM-CSA) is developed. The QM-CSA protocol represents a universal and quantitative approach to evaluate and compare the activation-free energies for alkylation reactions between individual pol ...
Leto: 2024 Vir: Fakulteta za kemijo in kemijsko tehnologijo (UM FKKT)
Conserved water networks identification for drug design using density clustering approaches on positional and orientational data
Jelena Tošović, Domagoj Fijan, Marko Jukič, Urban Bren
Izvirni znanstveni članek
Oznake: kemija grozdov;molekule;kisik;cluster chemistry;hydrogen;ligands;molecules;oxygen;
Conserved water networks identification for drug design using density clustering approaches on positional and orientational data
Leto: 2022 Vir: Fakulteta za kemijo in kemijsko tehnologijo (UM FKKT)
Št. zadetkov: 2
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