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PPM_One: An Ensenble Based Chemical Shift Predictor

This is a GPU accelerated version of the PPM_One code developed at Ohio State University. The original source code and documentation can be found at http://spin.ccic.ohio-state.edu/index.php/ppm/document. For dataset please refer to accession code 3J3Q and 3J3Y (rcsb.org)

The primary advisor and point of contact for any additional information about this project is Dr. Sunita Chandrasekaran (schandra@udel.edu).

This is a collaborative project with Prof. Juan Perilla, Assistant Professor, from the Department of Chemistry at the University of Delaware.

The four undergraduate students that worked on and accelerated the code are Eric Wright (efwright@udel.edu), Mauricio Ferrato (mferrato@udel.edu), Thomas Huber (thuber@udel.edu), and Edwin Ortiz (eortiz@udel.edu).

Two graduate students who gave their time and mentored the team are Alex Bryer (abryer@udel.edu) from the Chemistry department and Robert Searles (rsearles@udel.edu) from the Computer Science department.