Large-scale bio and materials modeling across spatial and temporal scales
| Title: |
Large-scale bio and materials modeling across spatial and temporal scales |
| DNr: |
SNIC 2016/10-39 |
| Project Type: |
SNIC Large Compute |
| Principal Investigator: |
Aatto Laaksonen <aatto@mmk.su.se> |
| Affiliation: |
Stockholms universitet |
| Duration: |
2016-07-01 – 2017-07-01 |
| Classification: |
10407 10601 10403 |
| Homepage: |
http://www.mmk.su.se/~aatto/group/ |
| Keywords: |
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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.
