Optimization in Molecular Design and Bioinformatics

摘要

This work is an exposition on the application of optimization tools to problems in molecular design and bioinformatics. The specific areas addressed by the author include the design of polymers, surfactants, refrigerants, and enzymes. The goal is to systematically design molecules for the given application with desired performance characteristics. The performance measures of interest in polymer design are mechanical, electrical and thermophysical properties. In case of surfactants properties such as the HLB, emulsivity, detergency, and foaming stability influence the performance significantly. The performance measure in refrigerant selection and cycle synthesis is the balance between operating costs related to energy input and the investment costs. The performance measure in enzyme design is the probability of achieving a given nucleotide sequence target. The role of optimization is to "systematically" search through the alternatives. The research results in each of the applications mentioned above are presented.