Computer Simulation Methods as Applied to Site-Specific Mutations
In parallel with the revolution in molecular biology, which has enabled the production and characterization of enzymes and their site-specific mutants in large quantities, there has been a revolution in computer technology. This has led to powerful new tools for computer graphics visualization of complex molecules, data base analysis, artificial intelligence approaches to analyze the structural principles in complex molecular systems, and numerical simulations of the properties of complex molecules. This chapter focuses on numerical simulation methods, which include quantum mechanical solutions of molecular energy and molecular mechanical and dynamical simulation.
KeywordsSolvation Free Energy Triose Phosphate Isomerase Numerical Simulation Method Nonbonded Interaction Artificial Intelligence Approach
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