Nobel laureates' chemistry work taken further at KTH

The Nobel prize-winning models for computer simulation of chemical interactions have opened a window into our understanding of human biology and nature.

It’s through that window that two KTH researchers have been working in the last two decades.

KTH professors Erik Lindahl and Hans Ågren have in some cases worked in direct collaboration with Nobel laureates Michael Levitt and Arieh Warshel.

"Michael Levitt is an inspiration and mentor to us," says Lindahl, Professor of Computational Biophysics at KTH and Stockholm University.

Computer simulations have already led to such advances as better medications and greater understanding of how the nervous system works. For example, scientists can detect early traces of Alzheimer's with the help of computer simulations.

“The prize spotlights an efficient research tool that greatly benefits society,” says Ågren, Professor of Theoretical Chemistry at KTH. “It’s also significant that both theory and modelling were recognized.”

Through realistic computer models scientists gain insights into chemical processes at the atomic level. Modeling solved one of the biggest challenges for scientists working in laboratory environments. It had been practically impossible to experimentally identify each small step in a chemical process, when it takes only fractions of microseconds for electrons to jump from one nucleus to another.

“In computer simulations of biological molecules and chemical reactions, we can easily replace the building blocks of the chemical composition and see what happens. When we are satisfied with the simulation, we go into the lab and perform the idea physically,” says Lindahl, who works at the Science for Life Laboratory.

Ågren has for the last 15 years worked on the development of the DALTON programme with his research group. Warshel has been an important figure for the group, acting as guest lecturer and visiting professor at KTH over the years.

The DALTON software is now a world leader in “multi-scale modelling” of the type represented by this year’s Nobel prize. The collaboration between Ågren’s group and Lindahl’s dynamic modelling group results in accurate, predictive modelling of the kind the Nobel laureates had already envisioned in the 1970s.

Lindahl worked with Levitt on computer simulations in Levitt's lab at Stanford University, early in the 2000s. He subsequently played in instrumental role in the building up of scientific research efforts for powerful computers, so-called e-Science. Research is conducted at the Science for Life Laboratory that KTH established with Stockholm University, Karolinska Institute, Linköping University and Uppsala University.

“Michael Levitt has been a great source of inspiration and a strong mentor for us. Not least in our efforts to develop the programme GROMACS, Lindahl says. The computer programme is now one of the world’s most-used for molecular dynamic simulations.

Jenny Axäll

For more information contact Hans Ågren at KTH at +46 (0) 8-553784 16 or agren@theochem.kth.se; or Erik Lindahl at SciLifeLab, +46 (0) 8-524815 67, erik@kth.se.

Computer simulation creates innovations

Large pharmaceutical companies today use modelling and simulation in their early research to find new drugs and more personalized medicine. This leads to new generations of drugs that are more powerful and effective while creating fewer side effects.

For example, the scientists hope to simulate how drugs interact with individual atoms of different proteins in the nervous system, which could make it possible to fine-tune the effects of medications to treat mental disorders and various types of dependencies.

With multi-scale modelling, researchers can design specific molecular markers that help in tracking diseases during the very early stages of development, such as for Alzheimer's.

The simulations are used in more areas, beyond health and medicine. Nature and environmental research is just one example. Nanotechnology is another, which includes nanostructured solar cells. A third area can be predicting the properties of plastics, packaging and lubricants.