Computational biophysics of macromolecules

    The central theme of the Žagrović 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. The Žagrović group is setting up a control center of the Folding@Home distributed computing cluster at MedILS, and is using parts of the cluster as its primary computational tool.

    Scientifically, the 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.


    Group members:

    • dr. Daniela Kruschel, postdoc
    • dr. Anton Polyansky, postdoc
    • Antonija Kuzmanić, PhD student
    • Mario Hlevnjak, PhD student
    • Dražen Petrov, PhD student (primary advisor: prof. dr. Davor Juretić)
    • Christian L. Müller, PhD student (primary advisor: prof. dr. Ivo F. Sbalzarini)
    • Omar Awile, PhD student (primary advisor: prof. dr. Ivo F. Sbalzarini)
    • Marija Galić, diploma student
    • Maria Janowska, summer student
    • Pawel Janowski, summer student
    • Rita Santos, visiting scientist
    • Ruben Zubac, masters student
    • Tibor Pakozdi, summer student 2009
    • Mijo Šimunović, summer student 2009
    • Elena Primorac, visiting student, 2008
    • Tomek Wlodarski, summer student, 2008
    • Omar Awile, master’s student (jointly with Ivo F. Sbalzarini), 2007
    • Stipe Tomaš, diploma student, 2008


    • Vijay S. Pande, prof. dr., Stanford University
    • Wilfred F. van Gunstern, prof. dr., ETH Zürich
    • Philippe H. Huenenberger, prof. dr. ETH Zürich
    • Ivo F. Sbalzarini, prof. dr. ETH Zürich and MedILS
    • Anita Kriško, dr., INSERM

    Group leader

    • Bojan Žagrović

    Thanks to:

    • INSERM (Paris, France)
    • The city of Split (Croatia)