The tremendous growth of computational HPC resources in the last decades has enabled the use of computers to perform virtual experiments that study a wide range of questions in biology. Concurrent efforts in analytical theory, experiment and simulation have emerged as a new paradigm to speed the discovery of scientific phenomena and new technological applications, in particular at the interface between the life and physical sciences. The NIC Research Group Computational Structural Biology aims at quantitatively understanding the structural and dynamical molecular mechanism of biomolecules in HPC computer simulations.

Proteins and structural RNA have evolved while juggling three main competing constraints: foldability, stability and function. Our ultimate aim is understanding protein/ RNA folding, function and evolution under these constraints on their sequence and structure. We combine multi-scale molecular-dynamics simulations with information from the analysis of the exponentially growing genomic databases and experimental measurements (e.g. smFRET, SAXS, SANS, etc.). Apart from the structural and functional insight into biomolecules such detailed knowledge could be applied to rationally design novel biomolecules which act as biosensors specifically with other molecules, providing impact in fields ranging from basic molecular biology to pharmacological and medical research and applications.