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. Protein structure determination is a critical step in understanding protein behavior, and traditional methods require a comprehensive set of experimental data in order to generate a useful structure, a requirement that can be notably difficult to fulfill. Our goal is to reduce the amount of data needed to generate a reliable structure by using the Rosetta structure prediction algorithm to introduce structural information that can be derived from physical modeling as well as a statistical analysis of the PDB, information that the Rosetta protocol takes from its suite of score functions used to guide Monte Carlo fragment insertion as well as full atom energy minimization. This free modeling protocol can produce high accuracy models for a subset of structures using sequence alone, and by incorporating limited experimental constraints such as sparse NOE data, pseudo contact shifts, chemical crosslinking, and solvent accessibility footprinting into the energy functions we plan to build a general system for exploring the structural data described by a wider range of experiments.
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