Dr. Omar Valsson

Omar received his M.Sc. in Physics from the University in Iceland in 2008. In 2008 he started his Ph.D. at the University of Twente with Prof. Claudia Filippi, where he worked on theoretical simulations on the excited state properties of photoactive biosystems like the retinal chromophore and rhodopsin. After finishing his Ph.D. in 2012, Omar joined the group of Prof. Michele Parrinello at ETH Zurich and USI Lugano as a postdoctoral researcher where he worked on the development and applications of novel enhanced sampling methods. Since 2017 he has been working as a group leader in the Polymer Theory department of Prof. Kurt Kremer.

Research Interests

Our research focuses on the development and application of classical and quantum molecular simulation methods for studying chemical, biological, and material systems. 
The primary emphasis is on the development of advanced sampling algorithms for investigating the long timescale phenomena that are common in nature but usually are inaccessible in conventional molecular simulations due to their intrinsic limitations and the limits of computational power.  In particular, the group works on the development of Variationally Enhanced Sampling, a novel collective variable method based on a variational principle that was introduced by Omar Valsson a few years ago. It is a generically applicable enhanced sampling method that allows for obtaining free energy landscapes and kinetic properties of rare events. Variationally Enhanced Sampling is publicly available in the PLUMED (www.plumed.org) molecular dynamics plugin.
The group applies the theoretical method it develops to various challenging problems, including organic molecule decomposition, unbinding of small molecules and peptides from proteins, folding of proteins, self-assembly of nanoplatelets, and phase transitions in crystalline materials. 

Publications

1.
Rydzewski, J.; Valsson, O.: Finding multiple reaction pathways of ligand unbinding. The Journal of Chemical Physics 150 (22), 221101 (2019)
2.
Valsson, O.; Parrinello, M.: Variationally Enhanced Sampling. In: Handbook of Materials Modeling: Methods: Theory and Modeling, pp. 1 - 14 (Eds. Andreoni , W.; Yip, S.). Springer, Cham (2018)
3.
Wang, Y.; Valsson, O.; Tiwary, P.; Parrinello, M.; Lindorff-Larsen, K.: Frequency adaptive metadynamics for the calculation of rare-event kinetics. The Journal of Chemical Physics 149 (7), 072309 (2018)
4.
Palazzesi, F.; Valsson, O.; Parrinello, M.: Conformational Entropy as Collective Variable for Proteins. The Journal of Physical Chemistry Letters 8 (19), pp. 4752 - 4756 (2017)
5.
Valsson, O.; Parrinello, M.
Variational approach to enhanced sampling and free energy calculations
https://www.ncbi.nlm.nih.gov/pubmed/25215968
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