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DTSTAMP:20210916T132454Z
LOCATION:Louis Favre
DTSTART;TZID=Europe/Stockholm:20210708T183000
DTEND;TZID=Europe/Stockholm:20210708T190000
UID:submissions.pasc-conference.org_PASC21_sess197_msa252@linklings.com
SUMMARY:A4MD: In Situ Data Analytics for Next Generation Molecular Dynamic
 s Workflows
DESCRIPTION:Minisymposium\n\nA4MD: In Situ Data Analytics for Next Generat
 ion Molecular Dynamics Workflows\n\nTaufer\n\nMolecular dynamics  (MD
 ) simulations studying the classical time evolution of a molecular system 
 at atomic resolution are widely recognized in the fields of chemistry, mat
 erial sciences, molecular biology, and drug design; these simulations are 
 one of the most common simulations on supercomputers.  Next-generatio
 n supercomputers will have dramatically higher performance than do current
  systems, generating more data that needs to be analyzed (i.e., in terms o
 f number and length of MD trajectories). The coordination of data generati
 on and analysis cannot rely on manual, centralized approaches as it is pre
 dominately done today.  In this talk we discuss how the combination o
 f machine learning and data analytics algorithms, workflow management meth
 ods, and high performance computing systems can transition the runtime ana
 lysis of larger and larger MD trajectories towards the exascale era. We de
 monstrate our approach on three case studies: protein-ligand docking simul
 ations, protein folding simulations, and analytics of protein functions de
 pending on proteins’ three-dimensional structures.  We show how
 , by mapping individual substructures to metadata, frame by frame at runti
 me, we can study the conformational dynamics of proteins in situ
 . The ensemble of metadata can be used for automatic, strategic analysis a
 nd steering of MD simulations within a trajectory or across trajectories, 
 without manually identify those portions of trajectories in which rare eve
 nts take place or critical conformational features are embedded.\n\nDomain
 : CS and Math, Emerging Applications, Chemistry and Materials, Climate and
  Weather, Physics
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