He is the developer of many of the computer simulation methods that permit this close scrutiny of the dance of the molecules. The nanosecond-long molecular dynamics simulation was performed by Houston's Wlodek. He began the work on an Intel Paragon machine at SDSC, using high-speed connections from Texas. The Paragon was then one of the world's largest machines, and a 5-picosecond chunk of the simulation took about 10 hours on 128 processors. Current simulations of AChE and other molecules make use of the SDSC Cray T3E and IBM SP machines.
Enzymes are the biological catalysts that facilitate chemical reactions in living systems.
ACh, which is a neurotransmitter. It has one of the highest catalytic efficiencies known, consistent with the need for speedy responses in the neuromuscular system. Early molecular dynamics simulations by McCammon and his group showed that the active site did seem to open wide enough to admit the substrate, and also that the electrostatic field of AChE played a role in guiding ACh to the active site. We've learned that nerves and muscles evolved to be both fast and choosy, with the same reaction at the heart of it all. Drexel University provided start-up funding to Zhou.