Elucidation of the mechanism of protein folding has remained a scientific challenge after concerted effort of the scientific community for nearly three decades. Molecular dynamics simulations at detailed atomic levels with full representation of solvent offers a unique advantage because of its high structural and time resolution. Due to the advancement of computer speed and the advent of ever powerful massively parallel computers, such as the CRAY T3D/T3E, it is now feasible to simulate the dynamic process at the microsecond time scale. Recent experiments have shown that fast folding processes occur at microsecond scale for some of the small proteins. Experiments also have also shown that a fast-folding protein can fold completely from its full unfolded state within 20 microsecond. We have recently significantly improved the parallelization level of our molecular dynamics code and achieved 256 PE parallelization level on CRAY T3D/T3E. We will use this code to simulate the early stages of the folding processes of small proteins. The graphics facility of the Computer Graphics Laboratory is essential for monitoring the folding process.
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