An important focus of our laboratory is the understanding of the structure
and function of ion channels. We are particularly interested
in issues about ion permeation, ion selectivity, gating, and
channel inhibitors. We are currently working on the KcsA
channel, the OmpF porin, and the gramicidin A>
channel. We are also spending our efforts in the development
of new computational approaches for studying biological macromolecular
The computational approach called "molecular dynamics" (MD) is central to our work. It consists of constructing detailed atomic models of the macromolecular system and, having described the microscopic forces with a potential function, using Newton's classical equation, F=MA, to literally "simulate" the dynamical motions of all the atoms as a function of time. The calculated trajectory, though an approximation to the real world, provides detailed information about the time course of the atomic motions, which is impossible to access experimentally.
In addition, other computational approaches, at different level of complexity and sophistication, can be very useful. In particular, Poisson-Boltzmann (PB) continuum electrostatic models, in which the influence of the solvent is incorporated implicitly, plays an increasingly important role in estimating the solvation free energy of macromolecular assemblies.