Seminar Abstract

“Using large scale computer simulations for solving intractable problems”

In this talk I will briefly present several examples where intractable problems are solved using a combination of simulational methodologies. These problems include that of polymer property prediction and optimization and polymer blend design, identifying the pathway of polymorphic transformations in animo-acids, drugs, proteins and other small molecules, and simulating ion channels in large lipid bilayers. The combination of techniques used includes Neural Networks, Genetic Algorithms, Markov Chains, Molecular Dynamics and semi-explicit methods. An outline will then be presented on how these techniques can be extended and modified to identify potential cancer genes from the genome, and to model the effects of these mutations on protein structure, activity and function.