Estimating Molecular Dynamics Chemical Shift with GPUs

Authors: Eric F. Wright (University of Delaware), Mauricio H. Ferrato (University of Delaware)

Abstract: Experimental chemical shifts (CS) from solution and solid state magic-angle-spinning nuclear magnetic resonance spectra provide atomic level data for each amino acid within a protein or complex. However, structure determination of large complexes and assemblies based on NMR data alone remains challenging due to the complexity of the calculations. Here, we present a hardware accelerated strategy for the estimation of NMR chemical-shifts of large macromolecular complexes. We demonstrate the feasibility of our approach in systems of increasing complexity ranging from 2,000 to 11,000,000 atoms.

Best Poster Finalist (BP): no

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