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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20181221T160904Z
LOCATION:C2/3/4 Ballroom
DTSTART;TZID=America/Chicago:20181113T083000
DTEND;TZID=America/Chicago:20181113T170000
UID:submissions.supercomputing.org_SC18_sess322_post231@linklings.com
SUMMARY:Estimating Molecular Dynamics Chemical Shift with GPUs
DESCRIPTION:Poster\nTech Program Reg Pass, Exhibits Reg Pass\n\nEstimating
  Molecular Dynamics Chemical Shift with GPUs\n\nWright, Ferrato\n\nExperim
 ental chemical shifts (CS) from solution and solid state magic-angle-spinn
 ing nuclear magnetic resonance spectra provide atomic level data for each 
 amino acid within a protein or complex. However, structure determination o
 f large complexes and assemblies based on NMR data alone remains challengi
 ng due to the complexity of the calculations. Here, we present a hardware 
 accelerated strategy for the estimation of NMR chemical-shifts of large ma
 cromolecular complexes. We demonstrate the feasibility of our approach in 
 systems of increasing complexity ranging from 2,000 to 11,000,000 atoms.
URL:https://sc18.supercomputing.org/presentation/?id=post231&sess=sess322
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