CHARACTERIZING THE CONFORMATIONAL PREFERENCES OF P53 PEPTIDES

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. During the next couple of months, I will be using my Development allocation of 30,000 Service Units (SUs) on the Teragrid to carry out molecular dynamics simulations to characterize, in atomistic detail, the conformational preferences of peptide fragments of the natively unfolded transcriptional activation domain of (TAD) tumor suppressor p53. While this Development allocation is not sufficient for me to perform all the required simulations, the simulations that I will be able to run will provide useful information for estimating my remaining computing needs on the Teragrid. With this information in mind, I will be writing a proposal for obtaining sufficient computational resources to complete the rest of the project. Results from these simulations will expand our understanding of the mechanisms by which so-called natively unfolded proteins, a.k.a. intrinsically unstructured proteins, bind to other partner proteins.