**Research Projects**

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
systems.

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.

**Research Topics:**

**KcsA**

**OmpF porin**

**Brownian dynamics**

**Implicit solvation methods**

**Polarizable force field**

**Free energy simulations**

**Experimental research**