Molecular modeling of conformational dynamics and its role in enzyme evolution.

Abstract excerpt

With increasing computational power, biomolecular simulations have become an invaluable tool for understanding enzyme mechanisms and the origins of enzyme catalysis. More recently, computational studies have started to focus on understanding how enzyme activity itself evolves, both in terms of enhancing the native or new activities on existing enzyme scaffolds, or completely de novo on previously non-catalytic...

Topics

• Biological Evolution
• Catalytic Domain
• Computational Biology
• Enzymes
• Molecular Dynamics Simulation
• Mutation
• Protein Conformation