SNIC
SUPR
SNIC SUPR
Large-scale bio and materials modeling across spatial and temporal scales
Dnr:

SNIC 2018/1-25

Type:

SNAC Large

Principal Investigator:

Aatto Laaksonen

Affiliation:

Stockholms universitet

Start Date:

2018-07-01

End Date:

2019-07-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10601: Structural Biology

Tertiary Classification:

10403: Materials Chemistry

Allocation

Abstract

In this large scale computational project we develop and apply new multi-scale models and methods for soft and biological matter. We investigate the mechanisms how ionic liquids as additives in lubricants reduce the friction and wear. We compute transport properties such as viscosity and mass transport for ionic liquids and liquid crystals. We model and develop solvent-mediated coarse-grained models for canonical and non-canonical DNA structures and large DNA-protein assemblies The common point in all projects is the length of the scales but the challenges are different. All projects require extensive computing resources.