The training course on Computational Methods for Complex Molecular Systems was held at the University of Edinburgh, UK during May 17-19, 2014, and was followed by the Third International Conference “Dynamics of Systems on the Nanoscale” (DySoN 2014), which took place during May 19-23 at the Crowne Plaza Edinburgh – The Roxburghe Hotel, Edinburgh.
The hands-on tutorial will explore physical models and computational approaches used for the simulation of bio/nano systems and the investigation of their function at an atomic level. The course will be based on several practical exercises to be done with a universal computational package MesoBioNano (MBN) Explorer (www.mbnexplorer.com). In particular, the case studies of atomic clusters, nanoparticles, biomolecular systems, nanomaterials, composite materials, hybrid molecular systems, crystalline systems, thermo-mechanical properties of materials, and multiscale phenomena will be discussed. Relevant physical concepts, mathematical techniques, and computational methods will be introduced, including force fields and algorithms used in molecular modeling, molecular dynamics, and Monte-Carlo simulations on parallel computers.
The tutorial is designed for graduate students and postdoctoral researchers in computational and/or bio/nanophysical and chemical fields who seek to extend their research skills to include computational and theoretical expertise, as well as other researchers interested in theoretical and computational bio/nanophysics and chemistry. Enrollment is limited to 20 participants.
The training course was held under the financial support of the COST Action MP1002 Nano-IBCT. Participants of the training course were entitled to receive partial support for participation at the DySoN 2014 Conference