From phylogeny to protein dynamics: A computational hierarchical quest for potent drug identification against an emerging enteropathogen “Yersinia enterocolitica”
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.06.013
Abstract: Abstract Yersinia enterocolitica is an enteric bacterium categorized as the third most common cause of bacterial diarrhea in Europe. The pathogen exhibits an intrinsic resistance to several antibiotics, which is exacerbated by the absence of… read more here.
Keywords: enterocolitica; active site; drug; yersinia enterocolitica ... See more keywords
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00691
Abstract: We assessed enzyme:substrate conformational dynamics and the rate-limiting glycosylation step of a human pancreatic α-amylase:maltopentose complex. Microsecond molecular dynamics simulations suggested that the distance of the catalytic Asp197 nucleophile to the anomeric carbon of the… read more here.
Keywords: buried glucoside; molecular dynamics; amylase; conformational dynamics ... See more keywords
How to Stabilize Carbenes in Enzyme Active Sites without Metal Ions.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c08515
Abstract: Carbenes are highly reactive compounds with unique value to synthetic chemistry. However, a small number of natural enzymes have been shown to utilize carbene chemistry, and artificial enzymes engineered with directed evolution required transition metal… read more here.
Keywords: active sites; metal ions; chemistry; carbene ... See more keywords