Open AccessFinal progress report for DOE grant [Protein dynamics and biocatalysis]
Author(s) -
Martin Karplus
Publication year - 2001
Language(s) - English
Resource type - Reports
DOI - 10.2172/805789
Subject(s) - triosephosphate isomerase , chorismate mutase , biocatalysis , protein dynamics , scale (ratio) , molecular dynamics , chemistry , biochemical engineering , computer science , computational chemistry , engineering , enzyme , physics , biochemistry , reaction mechanism , catalysis , quantum mechanics , biosynthesis
The purpose of this project was to develop and apply large-scale computer simulation methods to enzyme reactions and protein dynamics. New approaches based on the QM/MM methodology were formulated. New insights on the reaction mechanisms of triosephosphate isomerase and chorismate mutase were obtained