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Computational Biology

Novel algorithms and hardware allow fine-scaled parallelism for structural biology. We project long simulated times (1-10 µsec for all atom simulations). This result will allow exploration of new time scales in structural biology. We are emphasizing conformational changes in proteins with known structures, in collaboration with BNL biologists.

Brookhaven has strong experimental programs in atmospheric chemistry and brain physiology. Both programs are data intensive. The data challenge is not only data quantity, but especially data understanding. We have developed new tools for interactive visual and statistical data analysis. We are actively using these tools in diverse applications.

Project Title Key Personnel
MD Simulations of the Activation of the Adenovirus Proteinase J.V. Stern,  L. Slatest,  J.W. Davenport, W.J. McGrath, W.F. Mangel
MD Simulations of Biotoxins and of PDZ Domains X. Chen and Y. Deng
Molecular Dynamics on the QCDOC J. Davenport, Y. Deng, J. Glimm

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Last Modified: January 31, 2008
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DOE, Office of ScienceOne of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE’s Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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