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"Computer-Aided Analysis and Design of Bio-molecules" icon

Computer-Aided Analysis and Design of Bio-molecules

Computer simulation of bio-molecules has become a valuable tool for the pharmaceutical industry, promising not only the potential to predict binding affinities for trial drugs, but also the ability to probe molecular interactions in ways that lab experiments cannot. This seminar will present one of the most significant challenges in computer-aided drug design: How to model the effects of solvent molecules on the binding reaction between a trial drug and the target. Our research focuses on advancing numerical methods for simulating solute-solvent interactions using implicit solvent models, which capture solvent effects in an average sense. I will present the essential details of the techniques we have developed. One theme permeates our work: developing efficient numerical algorithms depends... Show More


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