Sergei Noskov studies the transport across cellular membranes of ion and solute binding — a process that is not currently well understood and for which successful modelling could lead to increased drug safety. He has developed software, BROMOC, that allows for simulations of ion and DNA dynamics. It is freely available to academics.
The goal of the current proposal is to advance fundamental knowledge in the theoretical and computational methodologies used in modelling ion and solute dynamics in condensed phase and subsequent binding to proteins. One important component of the broad impact that the research is expected to have is the development of a reliable technology for the development of new nanopores and reliable methods for studying ion/solute-induced protein dynamics. The latter is of great importance for drug-safety related to drug-induced arrhythmias. We were among the first groups to propose a mechanism of gating and ion selectivity in these proteins that are responsible for normal brain function. Now, we are collaborating with Dr. Stephen Russell, Chair of Molecular Medicine at Mayo Clinic, to improve anione transport and binding in iodine transporters used for brain-tumour visualization and localized drug delivery. None of these studies would be possible without access to powerful computational resources offered by Compute Canada. We are among top users of several computational clusters and plan to scale up our research.