Pande Lab

We use computer simulation, statistical mechanics, and Bayesian statistics to tackle challenging problems in chemical biology, biophysics, and biomedicine.

Projects

We work on a range of  projects, with the collective goal of pushing the limits of computational and theoretical methods and applying them to important problems in biophysics and biophysical chemistry.

Theoretical Chemistry

We are breaking fundamental barriers in molecular simulation by developing new paradigms for supercomputing through worldwide distributed computing and Graphics Processing Units (GPUs); long timescale kinetics, including MD simulations of millisecond events in all atom detail; and sampling algorithms for more precise free energy calculation.  Learn more.

Biophysical Chemistry

Feynman famously stated in his 1963 Lectures, “Everything that living things do can be understood in terms of the jiggling and wiggling of atoms.” Modern biophysics, however, has only begun to connect the microscopic motions and forces of atoms to biological function. Our lab aims to bridge this gap using atomic molecular simulation to study protein dynamics, both folding and conformational change.  Learn more.

Biomedical Applications

Drug discovery is very expensive and time-consuming and only a tiny fraction of drug candidates ever receives approval for human use. Our lab develops new methods for virtual screening and molecular similarity calculations. We then apply chemical similarity methods to identify therapeutics for disease, with ongoing projects involving Malaria, Chagas disease, and Dengue fever.  Learn more.