(360au) Protein Interactions Determined from Computational Methods

Biomolecular interactions are essential for biology, and incredibly prevalent in biotechnology. Similarly, biomolecular interactions can result in problematic behaviors, both in biology and biotechnology. Thus an understanding of how shape, chemistry and complementarity between two biomolecules dictates their interactions yields huge benefits in many fields such as structure-based drug design. Current computataional methods have seen huge success in predicting protein structures as well as protein-protein interaction orientations, while it is much more cumbersome to determine binding affinities between two large biomolecules. Using coarse-grained theories and simulation techniques in conjunction with fully atomistic simulations, we present an approach to calculate the relative binding affinities of biomolecules in the presence of various solution additives.