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Mechanistic insights of polyphenolic compounds from rosemary bound to their protein targets obtained by molecular dynamics simulations and free-energy calculations
Samo Lešnik, Marko Jukič, Urban Bren, 2023, original scientific article

Keywords: rosemary, carnosic acid, carnosol, rosmanol, rosmarinic acid, polyphenols, molecular docking, molecular dynamics simulations, linear interaction energy calculations, water-mediated hydrogen-bonds, HIV-1 protease, K-RAS protein, factor X
Published in DKUM: 22.04.2024; Views: 185; Downloads: 24
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