Computational biophysics of macromolecules – using high-performance computing to learn how biomolecules carry out their function

The central theme of my group is developing and applying theoretical and computational approaches, particularly distributed computing techniques, to study biomolecular dynamics and its influence on our understanding of the structure-function relationship. Distributed computing is a paradigm through which the vast potential of computers connected via internet is utilized for scientific purposes.
 
Scientifically, my group is focusing on the intrinsically unfolded proteins (IUPs), an area, which apart from its fundamental scientific appeal, has enormous biomedical significance. Namely, IUPs are directly associated with a number of important diseases including Parkinson’s, Alzheimer’s and Huntington’s diseases and a number of cancers. Second, the group is studying the role of protein dynamics, as manifested in its connections with the entropic component of the free energy change, in enzymatic activation.
 
Finally, the group is continuing to probe the issues of conformational averaging in scattering and NMR experiments, and developing approaches to improve structure refinement, representation and interpretation. Overall, the group’s ambition is to help move computer simulations to a stage, where they will be a quality, powerful partner to experiment in analyzing realistic proteins on realistic time scales in realistic environments.
 
 
 

Fiber diffraction patterns of some random walk polymers exhibit features of helical diffraction (Žagroviæ, Molecular Physics 2007)