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Knowledge of the three-dimensional structures of macromolecules is a prerequisite for understanding their function at the atomic level, an essential component of modern drug development. Most structures are determined by X-ray crystallography: the majority using molecular replacement (MR, which exploits known structures of related proteins), and about half of the remainder using single-wavelength anomalous diffraction (SAD). The Phaser crystallographic software, developed by Read and colleagues, implements powerful new likelihood-based methods for MR and SAD phasing and has made a large impact, accelerating over the period 2008-2013. At the pharma giant, AstraZeneca, Phaser is considered the "tool of choice" for solving structures by MR.
In the 1990s Dr D Moore, who has extensive experience in fluid dynamics, worked with collaborators at the US Naval Research Laboratory (NRL) on parallelising an ocean modelling code. This resulted in the Navy Layered Ocean Model (NLOM) and later the Hybrid Coordinate Ocean Model (HYCOM). NLOM and HYCOM, which were/are distributed through the NRL and HYCOM consortium, are open access ocean modelling codes that are used to forecast ocean currents. They have proved particularly impactful for the forecasting of ocean oil spills and the corresponding management of the environmental risk. NLOM and/or HYCOM have been used extensively in the Deepwater Horizon oil spill in 2010 as well as the Montara Well Release oil spill in Australia in 2009, providing valuable forecasts to assist with the response to the disasters.
Graph-theoretic and mathematically rigorous algorithmic methods developed at the University of Hertfordshire have improved the applicability of compiler technology and parallel processing. A compiler developed in the course of a ten-year research programme at the university has been successfully applied to a number of commercial problems by re-purposing the research tool. NAG Ltd has adapted the tool into a commercial product [text removed for publication]. Numerous applications of the mathematical methods (such as type-flow graphs used conjointly for correctness and optimisation) have been deployed by industry (including SAP, SCCH, German Waterways Board) working closely with the university.
Compiler research at Edinburgh over the last decade has had significant industrial and commercial impact. Early work on pointer conversion is now available in Intel's commercial compilers. Later ground-breaking work on machine-learning based compilation led to the release of MilePost GCC, an enhanced version of the world's widest-used open source compiler supported by IBM. More recent work on parallelism discovery and machine-learning mapping has led to a new ARM Centre of Excellence at Edinburgh.
Impact: Economic gains PHYESTA designed 8% of the area of the computer chip for IBM's most recent BlueGene/Q supercomputer product. Global install base of design exceeds $500M.
Significance: Unique experiment in co-design at the cutting edge of technology. Adopted by both IBM and Fujitsu, who have led in Green500 energy efficiency and top500 supercomputer rankings.
Reach: This supercomputer architecture has been installed in labs in the UK, the US, the EU, and Japan and is accelerating computational science and advanced manufacturing around the globe. In the UK the BlueJoule system installed in the Hartree center at Daresbury is driving HPC uptake in the advanced manufacturing sector.
Beneficiaries: IBM, Fujitsu, computational science and the HPC community worldwide.
Attribution: This work was led by Dr Peter Boyle (School of Physics & Astronomy, University of Edinburgh) in collaboration with Columbia University and IBM.
In the last 20 years, reconfigurable technology has transformed High-Performance Computing and Embedded Systems Design. Research of the Custom Computing and Reconfigurable Systems teams at Imperial made pivotal contributions to this transformation, targeting particularly Field-Programmable Gate Array (FPGA) technology. Since 2008, the impact of this research has been to
I1) underpin design flow for partial run-time reconfigurable designs for Xilinx FPGA devices;
I2) contribute to the start-up company Maxeler, pioneering reconfigurable computing systems and cloud services for high-performance computing in the financial and other sectors;
I3) enable near real-time risk analysis for JP Morgan's global portfolio to analyse and manage risk much faster than previously possible;
I4) achieve about 250 times speedup for Chevron's seismic modelling for oil and gas exploration, compared to the alternative use of CPU-based machines;
I5) accelerate a financial market integrity platform for BlueBee and HL Steam in hardware.
In the last 20 years, reconfigurable technology has transformed High-Performance Computing and Embedded Systems Design. Research of the Custom Computing and Reconfigurable Systems groups at Imperial made pivotal contributions to this transformation, targeting particularly Field-Programmable Gate Array (FPGA) technology. Since 2008, the impact of this research has been to
Work at Birmingham by Peter Knowles and Fred Manby on improving the efficiency of calculating integrals for so-called ab initio calculations, widely used in computational chemistry, has led to a novel, fast algorithm for the accurate calculation of molecular energies and structures. It contains a level of theory, known as MP2, widely used in modelling by industry (pharmaceutical and chemical) as well as in academia. The new local approximation of the method, DF-LMP2, was developed at Birmingham and implemented in the MOLPRO package that has been sold worldwide, generating economic impact. A major attraction of the package is that MOLPRO can do a range of calculations efficiently, MP2 being one of them.
Impact: Economic gains
The Edinburgh Parallel Computing Centre (EPCC) made substantial contributions to the development of MPI and produced some of its first implementations; CHIMP/MPI, and CRI/EPCC MPI, for Cray T3D and Cray T3E supercomputers.
Significance: MPI is the ubiquitous de-facto standard for programming parallel computers. Software written to use MPI can be transparently run on any parallel system, from a multi-core desktop computer to a high-performance supercomputer.
Reach: Hardware vendors including Cray, IBM, Intel, and Microsoft all support MPI. The world's 500 most powerful supercomputers all run MPI. Hundreds of companies use MPI-based codes.
Beneficiaries: Hardware vendors, software vendors, scientific, industrial and commercial ventures. Specific examples include Cray Inc., [text removed for publication] and Integrated Environmental Systems.
Attribution: This work was led by Professor Arthur Trew and Dr Lyndon Clarke.
Research in quantum-mechanical methods, conducted at the School of Chemistry at Cardiff University, has resulted in the creation of an innovative software package called Molpro. Molpro provides the ability to calculate from first principles (ab initio) the properties of molecular matter. It is unique and differs from other quantum chemistry packages because, using local electron correlation methods, it significantly reduces the increase of the computational cost with molecular size. This means highly accurate computations can be performed for much larger molecules than with most other programs, and the screening of far wider libraries of potential new materials is enabled. Consequently, Molpro is extremely valuable to the global chemical and pharmaceutical industries and has been endorsed and applied by major international corporations that manufacture products that are used by a wide range of industries (including cosmetics, automotive and construction). Examples are BASF, Mitsubishi Chemical Group, Sasol and Nissan Chemical Industries.
The software is distributed under licence through Cardiff University and resellers, operating in China, Japan, Brazil, Taiwan, Russia, Poland and the USA. During the REF period, it has generated over £1.75M in revenue, and is used by over 650 organisations worldwide. Accordingly the impact claimed is extensive economic gain and impact on practitioners and professional services.