Computational biophysics

We are particularly interested in membrane-less organelles, protein aggregation and how molecular crowding affects protein properties. The properties of molecules are often studied in aqueous solution, but less is known about their behaviour in living cells. Much of this research is based on detailed thermodynamic simulations of protein chains in purpose-built software, but we also work with more coarse-grained models. Some of our research is performed in collaboration with experimental groups.

We also investigate the possibility of using quantum computers to solve biomolecular problems. As a first demonstration, we have calculated the structure of proteins in a simple lattice-based model on a quantum computer.

The group is part of COSHE, the Computational Science for Health and Environment theme at CEC.

Selected publications

• D Nilsson, B Bozorg, S Mohanty, B Söderberg and A Irbäck, Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model, The Journal of Chemical Physics 156, 235101 (2021).
• D Nilsson and A Irbäck, Finite-size scaling analysis of protein droplet formation, Physical Review E 101, 022413 (2020)
• A Bille, KS Jensen, S Mohanty, M Akke and A Irbäck, Stability and local unfolding of SOD1 in the presence of protein crowders, The Journal of Physical Chemistry B 123, 1920-1930 (2019).
• A Irbäck, S Mitternacht and S Mohanty, Dissecting the mechanical unfolding of ubiquitin, PNAS 102, 13427-13432 (2005).
• G Favrin, A Irbäck and S Mohanty, Oligomerization of amyloid Aβ16–22 peptides using hydrogen bonds and hydrophobicity forces, Biophysical Journal 85, 3657-3664 (2004).