Built highly successful research lab of 10+ scientists specializing in computational chemistry, molecular biology and high performance and data intensive computing. Key research projects include enzyme reaction and activation path modeling; GPU acceleration of MD simulations; development of new algorithms for simulation of lipid membranes; quantification of drug interaction with membranes; automated multidimensional biological force field parameter refinement; enzyme optimization for bioethanol production; accelerated sampling algorithms and GPU accelerated binding free energy methods. Highlights include:

• Successfully closed > $2.8 million in NSF, NIH, DOE and industry funding.
• Authored over 50 research papers and collected works including articles in Nature Communications & Nature Methods.
• Director SDSC/UCSD CUDA teaching center for GPU computing.
• Director SDSC/UCSD Intel Center for Parallel Computing.
• Principal author of the AMBER molecular dynamics software, over 1000 university and commercial site licenses, > 1,500 citations per year. World's fastest MD software on commodity hardware.
• Key contributor to major research software including CHARMM and Rosetta.
• Optimized key scientific software in serial and parallel on all major US supercomputers.
• Conceived NVIDIA GPU test drive program (http://www.nvidia.com/object/gpu-test-drive.html), now offered by all major computer hardware vendors in 30+ countries.
• Designed custom MD simulation hardware program (AMBER MD SimCluster) with Exxact Corp and CirraScale to provide custom solutions for academic and industry research teams. Currently averaging > $2.0 million in new quotes per quarter, with installations in over 50 major US and international universities as well as multiple fortune 500 companies.
• Advisor to US Government on high performance computing and software development in the chemical sciences.
• Reviewer for major scientific journals and funding review panels in chemistry, biochemistry, molecular biology and HPC.
• Lead designer of major US supercomputers including projects with hardware acquisition in excess of $30 million.
• Authored tutorials on molecular dynamics simulation that are incorporated in undergraduate and graduate level courses in multiple universities worldwide.
• Presented over 100 major research talks, including keynote presentations, and over 25 posters at multiple international conferences including Supercomputing, American Chemical Society, Royal Society of Chemistry, Gordon Research Conferences, Molecular Graphics and Modeling Society, World Association of Theoretically Oriented Chemists, Institute of Electrical and Electronic Engineers and NVIDIA Graphics Technology Conferences.
• Organized conference symposiums at Supercomputing and American Chemical Society national meetings.

Major research collaborations have included: Memorial Sloan Kettering Cancer Center, National Renewable Energy Laboratory, Lawrence Livermore National Laboratory, Brookhaven National Laboratory, Imperial College London, University of Cambridge, Yale University, University of Florida, Rutgers University, University of Minnesota, The Scripps Research Institute, Harvard University, University of Washington, University of Bergen Norway, Howard Hughes Medical Institute, Intel Corp, NVIDIA Corp, Amazon Web Services, Microsoft, Takeda, Dart Neuroscience, Pfizer and Novartis.

• Teaching of UCSD undergraduate and graduate level courses including Phys244 - Parallel programming, Chem185/285 - A practical introduction to computational chemistry and Chem113/213 - Physical chemistry of biological macromolecules.
• Organized and taught week long workshops providing a practical introduction to molecular dynamics simulations with the AMBER software in multiple countries including USA, UK, Norway, Switzerland, Spain, France, Germany, South Africa, Israel, Brazil, Oman and China.
• Conducted examinations for MSc and Ph.D. candidates in multiple countries.
• Supervision and training of numerous high school, undergraduate and graduate students.

Project leader developing the world's fastest and fully featured molecular dynamics software using Graphics Cards running on workstation hardware. Incorporated within the AMBER MD software and used in all major US and international universities and multiple biotech and pharmaceutical companies. Performance to date has ultimately exceeded that of all traditional supercomputers and represents a reduction in cost of simulation for a typical sized enzyme from $7.50/ns to $0.25/ns.
 

Developed custom simulation techniques to support bio-engineering team in the design and optimization of a novel and patent-pending nanoscale manufacturing platform aimed at making cost-effective renewable fuels a reality. Computational design of synthetic enzymes contributed to closure of $10 million contract with US Army and $5 million+ in venture funding. Sold to external investors Mar 2013.
 

Biosciences lead of the Strategic Applications Computing group at the San Diego Supercomputer Center. Specialist in the migration and scale-up of scientific projects from the individual lab scale to leadership class HPC platforms. Primarily responsible for the recruitment and technical support of US faculty to HPC resources under the NSF TeraGrid program. Major projects included working with faculty from University of Washington, Rutgers University, NVIDIA, The Scripps Research Institute, Brookhaven National Laboratory, the National Renewable Energy Laboratory, the Howard Hughes Medical Institute, the University of Bergen, Norway and the University of Florida.
 

Research into direct computational simulation of reactions within enzyme active sites. Primary developer of molecular dynamics software including design and implementation of new Quantum Mechanical/Molecular Mechanical (QM/MM) algorithms for enzyme reaction modelling; hybrid OpenMP/MPI threading for multi-core CPUs and HPC clusters; development of methodology and software for prediction of low energy activation paths in enzymes; developed software for automated force field parameterisation via multi-dimensional fitting; designed the first implementation of a fully periodic particle mesh Ewald (PME) based QM/MM algorithm; authored the world's fastest semi-empirical QM/MM software.
 

Scientific Computing Consultant, during graduate studies, for multiple research groups at Imperial College, London. Designed custom software solutions for specific scientific applications; Linux clustering and supercomputer construction from commodity components as well as providing a build-to-order service for scientific computer systems. University wide level I & II computer support for faculty, staff and students.
 

Developed work planning optimization software. Re-wrote DOS based invoice system as a Windows 2000 program; developed a distributed parallel system for indexing the distance, time, cost and route by road between all auditors and all jobs in the UK in a combination of C and Visual Basic combined with Microsoft SQL Server.
 

Y2K compliance testing of in-house audit software; complete overhaul of departmental intranet; design, implementation and testing of automated tools for compliance risk analysis.
 

Chemical Resource Discovery and Teaching project manager. The initial aim was to produce a CDROM with copies of all undergraduate chemistry lecture notes and past exam papers as well as copies of free chemistry related software that would be distributed to all IC chemistry undergraduates at the start of the 1998/99 academic year. This aim was successfully achieved and further work involved improving and updating the project for a further 2 years in succession.