Functioning of membrane proteins is vital to human health. Malfuncion of ion channels, for example, results in such disparate deseases as cystic fibrosis, influenza, migraines and epilepsy. In brain and heart ion channels orchestrate all electrical signals, which are essencial for learning, memory, perseption and muscle control. In kidney, regulatory proteins are responsible for water balance and bone restoration. Almost 30% of modern drugs target membrane proteins. However, progress in target-specific drug-development for membrane proteins has been hindered by their relatively poorly understood mechanisms and structure.

Theoretical modeling is one crucially important component for understanding structure-function relationships in proteins. We are developing hierarchical models of ion channels and receptor proteins. The hierarchical models can span multiple time and length-scales needed to predict experimentally measurable properties, yet use fundamental laws of nature at the atomistic resolution.  We use methods of computational chemistry: quantum mechanics, molecular dynamics and continuum electrostatics, as well as docking algorithms, drift-diffusion equations and homology modeling.