Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.112871
Abstract: Abstract Five imidazole derivatives, 1-boc-imidazole (B1), 1-(trifluoroacetyl)imidazole (B2), 1-(2-hydroxyethyl)imidazole (B3), 1-(aminopropyl)imidazole (B4) and 1-ethylimidazole (B5) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using… read more here.
Keywords: five imidazole; preference spectroscopic; conformational preference; modeling conformational ... See more keywords
Molecular modeling of conformational dynamics and its role in enzyme evolution.
Sign Up to like & getrecommendations! Published in 2018 at "Current opinion in structural biology"
DOI: 10.1016/j.sbi.2018.08.004
Abstract: With increasing computational power, biomolecular simulations have become an invaluable tool for understanding enzyme mechanisms and the origins of enzyme catalysis. More recently, computational studies have started to focus on understanding how enzyme activity itself… read more here.
Keywords: molecular modeling; conformational dynamics; modeling conformational; role ... See more keywords