Introduction

Atomistic simulations of biomolecular systems have been used for decades to complement experiments. However, even with the rapid increase in the available computational power, atomistic simulations are still strictly limited to the nanoscale regime. Contemporary classical atomistic MD simulations typically feature ~10,000 - 1,000,000 atoms, studied over time scales of ~10 - 1,000 ns. These limitations prohibit studies of many important processes involving biological macromolecules. Examples of such processes include phase behaviour in lipid bilayers, vesicle fusion, and dynamics of proteins and their aggregates. Moreover, a direct comparison of atomistic simulations to experiments is often hampered due to the inherent limitations in resolution with the experimental methods used.

A powerful solution to the time and length scale problem in molecular simulation is to coarse-grain (CG) the atomistic system studied to one with a lower spatial resolution. Consequently, interactions between single atoms are replaced by effective interactions between the CG units. This process dramatically decreases the degrees of freedom of the model, resulting in a speed-up of the simulations by several orders of magnitude. Not surprisingly, the application of such methods to study entirely new problems of biological importance has been rapidly gaining increased attention in the biomolecular simulation community.

There is no unique way to formulate the CG units, nor the interactions between them. Since in the coarse-graining procedure some chemical detail of the underlying atomistic system is lost, for applications it is crucial to understand how the CG methods used have been constructed and what is their range of applicability.

The purpose of this workshop is to introduce the participants to different state-of-the-art methods in CG modeling of biomolecular systems. The workshop features a series of plenary lectures by internationally renowned experts in the field. Invited and contributed research talks and a poster session will further provide the participants with a view on the present-day applications of CG and multi-scale methods.

Practical sessions on the featured CG methods will provide the participants with hands-on experience on their application. In addition to exercises provided by the lecturers of the workshop, the participants are encouraged to work on their own systems of interest in the practical sessions.

Organizers

The workshop is organized by the Computational Soft Matter Research Group (Aalto University School of Science and Technology, Finland) and the CSC - Finnish IT center for Science. The chairman of the workshop is Emppu Salonen (Aalto University).

Sponsors The workshop is sponsored by The National Graduate School in Materials Physics (NGSMP) The National Graduate School in Nanoscience (NGS NANO) The Finnish Graduate School on Computational Sciences (FICS) Vilho, Yrjö and Kalle Väisälä Fund The Federation of Finnish Learned Societies (TSV)