The Theoretical Biophysics Group studies the structure and function of biopolymers and biopolymer aggregates by theoretical and computational means. Researchers focus on molecular dynamics and quantum chemistry applications in collaboration with experimental laboratories. This research is complemented by theoretical studies designed to improve data analysis and general understanding, as well as by the development of tools to employ high performance parallel computers and high end graphics for research in structural biology.

Our broad range expertise and advanced facilities allow us to tackle biomedically relevant challenges, from the modeling of large cellular membranes to structure prediction, using our cutting edge computational resources and our state-of-the-art visualization solutions.


Structure and function of bioenergetic proteins
Regulation and packing of DNA by proteins
Modeling of cell motility and structural proteins
Modeling of protein - membrane complexes

Methods Development

Interactive Molecular Dynamics
Steered Molecular Dynamics
Quantum dynamics
Molecular dynamics program: MDScope/NAMD
NAMD Algorithms
General purpose molecular graphics program: MDScope/VMD
Molecular Replacement
Principal Component Analysis of Protein Motion
Protein Domain Movement

Previous Projects