Computational Nanoscale Imaging
Independent Max Planck Research Group
Group Leader: Kartik Ayyer
This group focuses on developing new methods to image nanoscale objects such as biomolecules, primarily using X-rays. It will develop new image reconstruction algorithms and apply them to experimental data with the scientific goal of determining their structure as well as understanding their dynamics.
State-of-the-art nanoimaging methods like macromolecular crystallography and cryo-electron microscopy (cryo-EM) are capable of determining high resolution electron density maps of a wide range of biomolecules. With very few exceptions, these maps are static, average structures over many molecules in possibly different conformational states. Even time-resolved pump-probe methods explore the evolution of the average structure, from which a single molecule’s reaction trajectory is estimated. One of the holy grails in this area of research is to observe the entire evolution of a molecule along its reaction coordinate including all transient states. Another goal is to map out the equilibrium conformational variability of the molecule and identify collective motions which relate to its function. Finally, one would also like to visualize charge transfer, especially to-and-from metal atoms in proteins since these enzymes perform some of the most subtle and complex chemistry we know. Achieving these goals would bring a new structural understanding of life’s processes.