Large-scale bio and materials modeling across spatial and temporal scales

Dnr:

SNIC 2017/11-14

Type:

SNAC Large

Principal Investigator:

Aatto Laaksonen

Affiliation:

Stockholms universitet

Start Date:

2017-07-01

End Date:

2018-07-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10601: Strukturbiologi

Tertiary Classification:

10403: Materialkemi

Webpage:

http://www.mmk.su.se/~aatto/group/

Allocation

Abstract

In this project we develop and apply new multi-scale models and methods for in silico studies of hard, porous, soft and biological materials. Using these methods we study highly-selective zeolite adsorbents for carbon caprure and separation, investigate the mechanisms how ionic liquids as additives in lubricants reduce the friction. We model large DNA-protein assemblies, as well as design of multiple effect multiple target anesthetics and studies of the mu-opioid and NR2B receptor dynamics, anti-freeze proteins plus a half a dozen other projects. The common point in all projects is the length of the scales but the challenges are different. All projects require extensive computing resources.