Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis.

ABSTRACT: Elucidating the origin of enzymatic catalysis stands as one the great challenges of contemporary biochemistry and biophysics. The recent emergence of computational enzymology has enhanced our atomistic-level description of biocatalysis as well the kinetic and thermodynamic properties of their mechanisms. There exists a diversity of computational methods allowing the investigation of specific enzymatic properties. Small or large density functional theory models allow the comparison of a plethora of mechanistic reactive species and divergent catalytic pathways. Molecular docking can model different substrate conformations embedded within enzyme active sites and determine those with optimal binding affinities. Molecular dynamics simulations provide insights into the dynamics and roles of acti

SUBMITTER: Gherib R 

PROVIDER: S-EPMC3907816 | biostudies-literature | 2013 Dec

REPOSITORIES: biostudies-literature