Oracle Breakfast Meeting: Accelerating Nanoengineering with High Performance Cloud Computing

COBIS is the Copenhagen Bio Science Park. COBIS is centrally located in Copenhagen in an environment of excellence when it comes to knowledge and commercial use of biotechnology, medicine, and pharmacology. COBIS is an ambitious center of growth, creating the right conditions for the biotechnology successes of tomorrow. Among our neighbours you will find Copenhagen University Hospital, Faculty of Health Sciences and the Faculty of Pharmaceutical Sciences from Copenhagen University. COBIS is a result of the political vision of the Ministry of Science, Innovation and Higher Education, and the Capital Region of Denmark to strengthen the biotechnological competences of the region. Behind COBIS are two of the most experienced science parks in Denmark: Symbion Science Park and DTU Science Park. These science parks have many years of experience in operating high-tech facilities, commercializing research, venture financing new start-ups, and co-operating with universities, research institutions, trade, industry, and the entire palette of business advisers.

Collaborative, Interactive Molecular Simulation with Virtual Reality
Dave Glowacki- University of Bristol - Royal Society Research fellow and proleptic lecturer
Modern chemistry is increasingly reliant on computation, for number crunching and visualization. Rapid advances in computer science are leading significant increases in computational power, and new forms of human-computer interaction, enabling exciting progress in chemical physics. I work closely with computer scientists to develop algorithms for exploiting massively parallel modern computing architectures and new interaction technologies, including GPU acceleration, multi-core approaches, and 3d imaging


High Performance Cloud for Research
Phil Bates - Architect Cloud Innovation Product Development -  Oracle

Cloud computing is causing a wholesale change in the way IT is being delivered across almost every industry and public sector activity. Oracle, Microsoft, Google and Amazon are building global networks of public cloud infrastructure and services to support the world's largest companies and governments. Is this public cloud infrastructure also suitable for computationally and data intensive research? And how could the availability of computational and storage capacity on a global scale affect research?

This seminar will describe a number of university research activities where high performance cloud computing is enabling significant acceleration in research and discovery, including projects in computational chemistry, molecular dynamics, bio design and simulation, medical research, particle physics, and astrophysics. Phil will demonstrate the use of cloud computing to deliver a real-time, interactive and collaborative molecular simulation using virtual reality, based on ground-breaking research published in June 2018 http://advances.sciencemag.org/content/4/6/eaat2731 and described in the New York Times (https://www.nytimes.com/2018/07/03/science/chemistry-virtual-reality.html). Phil will also introduce Oracle’s Startup for Higher Education & Research programme which provides grants to researchers and educators interested in using cloud for computationally/data intensive research and curriculum.


BioSimSpace - Bringing Biomolecular Simulation Workflows to the Cloud
Christopher Woods - EPSRC Research Software Engineering Fellow University of Bristol, advanced Computing Research Centre

BioSimSpace (https://biosimspace.org) is a flagship software project from the CCP-BioSim (https://ccpbiosim.ac.uk) and HEC-BioSim (https://hecbiosim.ac.uk) biomolecular modelling communities. The project aims to make it easier for researchers to develop, share and re-use biomolecular simulation workflow nodes. BioSimSpace python scripts can be run from the command line, used as workflow nodes in packages such as Knime, or run on the cloud via Jupyter notebooks. In this talk, I will show how BioSimSpace has been implemented, and in particular how BioSimSpaceCloud provides a straightforward interface for researchers to run complex simulations on-demand in the cloud. By combining Jupyter notebooks with serverless functions, we abstract data, compute and cost management into simple metaphors. These enable researchers to exploit the power of on-demand cloud computing without the complexity of dealing with the underlying hardware infrastructure. 


Rethinking nanoengineering and materials design
Peter Boggild – PH. D, Professor, Group Leader, DTU Nanotech

We witness an explosive development in terms of controlling and engineering materials on the nanoscale, which is absolutely essential in addressing the great challenges of our society, now and in the future. We need advanced materials for solar cells, health care, water desalination, better communication technology, environmental monitoring, security, and much more. They must be better, cheaper and more sustainable. We are, however, not designed to understand, handle, and design objects that are 1 billion times smaller than us in size and 1000 billion times faster. Our intuition is highly optimized for our own world, and utterly fails in the “nanoworld”. From a non-expert perspective, I would like to discuss how powerful, real-time simulations of nanomaterials coupled with virtual reality may help kids and students in learning about forces and interactions on the nanoscale, and researchers in designing novel materials and devices. Next generation computation and visualization tools can fundamentally change the way we do research, teach and reach out.