Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations
Carlos Ramírez-Palacios, Hein J. Wijma, Sebastian Thallmair, Siewert J. Marrink, Dick B. Janssen
Abstract
% values. The substrate-range predictions can be based on the docking score of the external aldimine intermediate. The low computational cost required to run the presented framework makes it feasible for use in enzyme design to screen thousands of enzyme variants.
Topics & Concepts
TransaminationMolecular dynamicsDocking (animal)ChemistryComputational chemistryTransaminaseBenchmark (surveying)AldimineBiological systemCatalysisEnzymeOrganic chemistryGeodesyGeographyBiologyNursingMedicineEnzyme Catalysis and ImmobilizationProtein Structure and DynamicsEnzyme Structure and Function