Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Chemistry"
DOI: 10.1039/c8nj00484f
Abstract: The infuence of relativistic effects, more specifically of spin–orbit coupling (SOC), on the geometric and energetic features of halogen bonds mediated through astatine (At) has been investigated through quantum chemistry calculations. For complexes between ammonia… read more here.
Keywords: halogen bonds; relativistic effects; chemistry; quantum calculations ... See more keywords
Negative Impact of Carbapenem Methylation on the Reactivity of β-Lactams for Cysteine Acylation as Revealed by Quantum Calculations and Kinetic Analyses
Sign Up to like & getrecommendations! Published in 2019 at "Antimicrobial Agents and Chemotherapy"
DOI: 10.1128/aac.02039-18
Abstract: The Enterococcus faecium l,d-transpeptidase (Ldtfm) mediates resistance to most β-lactam antibiotics in this bacterium by replacing classical peptidoglycan polymerases. The catalytic Cys of Ldtfm is rapidly acylated by β-lactams belonging to the carbapenem class but… read more here.
Keywords: kinetic analyses; ldtfm; quantum calculations; reactivity ... See more keywords