Harnessing conformational dynamics in enzyme catalysis to achieve nature-like catalytic efficiencies: the shortest path map tool for computational enzyme redesign
Cristina Duran, Guillem Casadevall, Sílvia Osuna
Abstract
ff19SB/OPC). The new methodology can more effectively capture the distal mutations found in laboratory evolution, thus showcasing the efficacy of tAF2-MD-SPM in rapidly estimating enzyme dynamics and identifying the key conformationally relevant hotspots for computational enzyme engineering.
Topics & Concepts
Path (computing)Shortest path problemEnzymeMolecular dynamicsCatalysisEnzyme catalysisComputer scienceChemistryComputational chemistryBiochemistryTheoretical computer scienceGraphProgramming languageProtein Structure and DynamicsCRISPR and Genetic EngineeringGenomics and Phylogenetic Studies