Publications Details

A Molecular Theory for Gatekeeper Proteins

Frink, Laura J.; Salinger, Andrew G.

Predicting the behavior of ion channel proteins is important for understanding biological effects of drugs and toxins. These problems involve steady state transport of ions through very small (1-2 atoms wide) pores. FY99 LDRD funding was used to begin investigations of ion channel proteins using a molecular theory approach. Much of our efforts involved establishing the soundness of the approach by direct comparison with grand canonical molecular dynamics simulations of simple model systems. In addition, several dimensional ion channel models have been implemented to demonstrate the viability of the approach, The seed funding provided by this LDRD grant resulted in 50K of DOWOBER funds for FY99, an invitation to submit a full length 0(500K) proposal for consideration to DOWOBER, and start a larger LDRD effort in computational biophysics beginning in FY00.