Our goal is to understand the role of electrostatics in immune system function and regulation. We perform basic mechanistic studies, based on structure-dynamics-interactions-function relations, and use these studies to design regulators with tailored structural and physicochemical properties and desired biological functions. Our drug discovery studies target dysregulated immune system in cases of autoimmune diseases, using truncated sequences of native ligands or bacterial/viral proteins. We present the use of our computational framework AESOP (Analysis of Electrostatic Similarities Of Proteins) for the study of protein-protein/ligand interactions in the complement system, HIV-1 coreceptor selectivity, and bacterial and anti-bacterial proteins. We present the validation of AESOP with a dataset of protein complexes with known structures and alanine scan experimental data, as well as variable charge distributions and net charge ratios. In all studies, we compare our computational predictions to either existing experimental data or experimental studies guided by our predictions.

Electrostatic explorations of immune system regulation and inhibition

243rd National Meeting (2012)

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