Schedule

Time	Title	Speaker	Affiliation
10:20 – 10:30	Introduction	Jonathan Hirst	University of Nottingham
10:30 – 11:00	Supercomputing at 1/10th the cost	Tim Lanfear	NVIDIA
11:00 – 11:40	Using GPUs for faster LAMMPS particle simulations	Paul Crozier	Sandia National Laboratories
11:40 – 12:10	Accelerating molecular docking on multi- and many-core computer architectures	Simon McIntosh-Smith	University of Bristol
12:10 – 12:40	Exploring the free energy landscapes of carbohydrates using microsecond molecular dynamics simulations in water with GPUs	Andrew Almond	University of Manchester
12:40 – 14:00	Lunch/posters
14:00 – 14:30	Leveraging multiple chip architectures in host-accelerator systems for high performance molecular simulation	Erik Lindahl	KTH Royal Institute of Technology, Sweden
14:30 – 15:00	AMBER GTI (add you own go faster stripes) courtesy of GPU’s:  How it was done, how you can do it and what you can expect to see in the future.	Ian Gould	Imperial College London
15:00 – 15:30	Tea/coffee break
15:30 – 16:00	High-throughput molecular dynamics simulations on GPUs using ACEMD	Matt Harvey	Imperial College London
16:00 – 16:30	Using GP-GPUs for Molecular Dynamics and Electronic Structure Calculations	Martyn Guest	University of Cardiff

Posters

Implicit Solvation Models in the ONETEP Linear Scaling DFT Program - Jacek Dziedic (Southampton)

Multiscale Approach in the ONETEP Program for Linear-Scaling DFT Simulations - Alvaro Ruiz Serrano (Southampton)

Protein-Ligand Binding Affinities from Large Scale DFT Simulations - Stephen Fox (Southampton)

A GPU Solvent-solvent Interaction Calculation Accelerator for Biomolecular Simulations Using the GROMOS Software - Nathan Schmid (ETH)

Iterative Induced Dipoles Computation for Molecular Mechanics on GPUs - Ricardo Mata (Göttingen)

Speeding Up Evolutionary Learning Using GPGPUs - Maria Franco (Nottingham)

GPU-Accelerated Boundary Element Method Electrostatics for Protein-Protein Interactions - David Falliaze (UCL)