Professor Agur Sevink
Department of Chemistry, University of Leiden
CECAM-IRL Talk April 2, 2019, at 3 PM UCD Physics Room SCN 128, University College Dublin
Computational investigation of soft (bio)materials is becoming an integral part of modern chemical & biological research. In-silico characterization is sometimes even employed prior to direct experimental characterization, to obtain the insight that is needed to define a target subspace in the massive design space of all chemicals.
Naturally, most of these in-silico investigations focus on obtaining detailed information at the molecular level via well-established methods that operate with electronic and/or atomistic resolution. Moreover, non-expert access to these techniques is ensured by efficient open-source implementations. Alternative approaches that are simply based on interpolation, such
In this talk, I will discuss a class of alternative computational developments that have the potential of offering relevant physical insight in processes that substantially exceed the time and length scales associated with molecules.
After motivating their development via a number of challenges associated with modeling relevant phenomena in biology/soft materials, I will discuss their foundation and implementation as well as their limitations and opportunities, focusing on what makes them computationally efficient and difficult to use for the non-expert