In a collaboration between SeRC researchers at SU, KTH, and KI as well as ERCO Pharma AB, we have developed new computational methods to fit molecular data to cryo-EM image data of vitreous sections (CEMOVIS) of skin. This has made it possible to develop much more...
In collaboration with the Laboratory of Molecular Biology (Cambridge, UK), the SeRC Molecular Simulation community has continued their work on new reconstruction algorithms for cryo-electron microscopy. During 2017, we have particularly introduced new methods that...
Molecular dynamics is a powerful technique to study the behavior of molecules, and in particular bio-molecules such as proteins and DNA. However, the time scales of biologically important events are often much longer than what can be reached with simulations. Usually...
Calmodulin is a ubiquitous calcium sensor that confers calcium sensitivity to many cellular partners. How calmodulin can bind a large number of targets while retaining some selectivity, a phenomenon called promiscuous selectivity, is a fascinating question that we...
It is known that ab initio molecular dynamics based on the electron ground state eigenvalue can be used to approximate quantum observables in the canonical ensemble when the temperature is low compared to the first electron eigenvalue gap. We have proved in [1] that a...
