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X-LIC-LOCATION:Europe/Stockholm
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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20230831T095746Z
LOCATION:Schwarzhorn
DTSTART;TZID=Europe/Stockholm:20230628T110000
DTEND;TZID=Europe/Stockholm:20230628T113000
UID:submissions.pasc-conference.org_PASC23_sess139_msa179@linklings.com
SUMMARY:Crystal Structure Prediction on Cloud Based HPC Resources
DESCRIPTION:Minisymposium\n\nGrahame R. Woollam (Novartis)\n\nThe presenta
 tion will cover crystal polymorphism as its understanding is imperative wi
 thin the pharmaceutical industry. Since changes in molecular packing can r
 esult in large differences in targeted properties applicable to both perfo
 rmance and safety. First-principles crystal structure prediction gives us 
 the possibility to identify stable polymorphs given only a molecular struc
 ture. Predicted crystal structures were assessed in combination with exper
 imental data to suggestively rationalise opportunities to harvest novel cr
 ystal forms. Crucially, it will be discussed how to influence resources an
 d timing by informing on the risk associated with the form in hand; advisi
 ng when it is safe to close exploratory screening activities, otherwise, i
 ntensify the search of a more stable crystal form. Flexible cloud resource
 s managed by Azure HPC offers agility and continuity, supporting highly sc
 alable workloads with satisfactory performance. A full <em>in silico</em> 
 polymorph screen of a pharmaceutical compound scaled to the number of core
 s equivalent to an entire inhouse cluster and completed within a couple of
  days.\n\nDomain: Chemistry and Materials\n\nSession Chair: Lukasz Mirosla
 w (Microsoft)
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