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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20260522T150110Z
LOCATION:C2/3/4 Ballroom
DTSTART;TZID=America/Chicago:20181114T083000
DTEND;TZID=America/Chicago:20181114T170000
UID:submissions.supercomputing.org_SC18_sess323_post231@linklings.com
SUMMARY:Estimating Molecular Dynamics Chemical Shift with GPUs
DESCRIPTION:Eric F. Wright and Mauricio H. Ferrato (University of Delaware
 )\n\nExperimental chemical shifts (CS) from solution and solid state magic
 -angle-spinning nuclear magnetic resonance spectra provide atomic level da
 ta for each amino acid within a protein or complex. However, structure det
 ermination of large complexes and assemblies based on NMR data alone remai
 ns 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.\n\nRegistration Category: Tech Program Reg Pass, Exhibits Reg P
 ass\n\n
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