Molecular Simulations and Visualization - Faraday Discussion 169

Faraday Discussion 169: Molecular Simulations and Visualization

Introduction

Biology, chemistry and materials science make extensive use of computational methods ranging from applications at the cellular level to detailed atomistic simulations of molecular assemblies, materials or small molecules. Many of these computational methods are nowadays routinely used to complement experimental studies. However, despite maturity of this intrinsically multi-disciplinary field, recent progress in the computational sciences has only slowly found its way into numerical simulations. In particular, the enormous potential of immersive and interactive virtual reality approaches, and advanced visual analysis of simulation data, have not been well explored so far.Â

Molecular simulations and visualization represent formidable communication and learning tools that could significantly speed up understanding of complex biomolecular systems. Interactive and immersive scientific computing includes aspects from the natural sciences, such as biology, chemistry and material sciences, and from the computational sciences, such as HPC architectures, graphical rendering, human-computer interaction, virtual reality and game design. We want to gather experts in these disciplines to stimulate discussions and initiate research aimed at deeper involvement, going beyond the boundaries of each discipline. Â

Aims

This meeting aims to illustrate and discuss the potential of human computer interaction and virtual reality for computational molecular sciences (biology, chemistry, materials science).Â

Format

The Faraday Division have been organising high impact Faraday Discussions in rapidly developing areas of physical chemistry and its interfaces with other scientific disciplines for over 100 years. Â

Faraday Discussions have a special format where research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. Everyone contributes to the discussion - including presenting their own relevant research. The research papers and a record of the discussion are published in the journal Faraday Discussions.Â

Themes

• virtual and augmented reality; immersive molecular simulationsÂ
• advanced visualization and visual analyticsÂ
• computing power revolution and new algorithms: GP-GPUs, clouds and more
• applications and serious games: from docking to protein folding               Â