Joint Computational Science Center/Biology Department Seminar

Computational approaches provide an important tool for the analysis of biomolecular interactions, as they allow for the dissection and detailed study of individual energetic contributions in a way that is often inaccessible to experiment. Furthermore, as computational methods have matured, methods for the successful application of theory and computation to the rational design of biomolecules and of biomolecular complexes have become a highly sought-after goal. Over the past decade, the field of protein design has been revolutionized by the development and validation of novel methods for packing amino-acid side chains around a target fold. Some of these methods may also be used in the design of binding interfaces, although a treatment of electrostatic interactions that appropriately considers solvation effects is an additional requirement not necessary when designing hydrophobic protein cores. In this talk, I will highlight several methodological advances that we have made towards a diverse set of problems involving both analysis and design of biomolecular complexes, with a focus on the applications of each method.