Molecular Dynamics Simulations - Theory and Applications

Dnr:

SNIC 2016/34-44

Type:

SNAC Large

Principal Investigator:

David Van Der Spoel

Affiliation:

Uppsala universitet

Start Date:

2017-01-01

End Date:

2018-01-01

Primary Classification:

10402: Fysikalisk kemi

Secondary Classification:

10603: Biofysik

Tertiary Classification:

10407: Teoretisk kemi

Webpage:

http://folding.bmc.uu.se/

Allocation

Abstract

Molecular simulation is an extremely powerful tool that complements theoretical research and experiments. In order to be able to apply molecular simulations routinely, it is imperative to have efficient software that is easy to use, and physical models that are reliable and well-characterized in terms of their predictive power. We are working on a new model where the predictive power is the main design criterion, and where we will provide quantitative analyses of the quality of the models. In addition we are involved in large scale application of existing models in the context of studies of virus particles and computational toxicology. Both the method development and applications have so far been very successful in terms of publications. Neither of these would have been possible without the aid of SNIC computer resources.