Listar QFA_Articles por fuente "Archives of biochemistry and biophysics, 2015, vol. 582"
Mostrando ítems 1-3 de 3
-
Computational strategies for the design of new enzymatic functions
Elsevier (2015-09-15)In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, ... -
Special issue in computational modeling on biological systems
Elsevier (2015-09-15) -
Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase
Elsevier (2015-09-15)In this paper, hybrid QM/MM molecular dynamics (MD) simulations have been performed to explore the mechanisms of hydrolysis of two antibiotics, Imipenen (IMI), an antibiotic belonging to the subgroup of carbapenems, and ...