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DTSTART;TZID=Europe/Stockholm:20230628T113000
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UID:submissions.pasc-conference.org_PASC23_sess139_msa189@linklings.com
SUMMARY:System-Agnostic Prediction of Pharmaceutical Placebo Stability via
  Cloud Computing and Experimental Validation
DESCRIPTION:Minisymposium\n\nGeorgios Antipas (Molecular Modelling Laborat
 ory); Samuel Kyeremateng, Regina Reul, and Kristin Voges (AbbVie Deutschla
 nd GmbH); Nikolaos Ntallis, Aybüke Gülkaya, and Konstantinos Karalis (Mole
 cular Modelling Laboratory); and Lukasz Miroslaw (Microsoft)\n\nWe present
  a cloud computing application aimed at the unattended, high-throughput pr
 ediction of thermodynamic stability of amorphous pharmaceutical delivery s
 ystems. To that end, we discuss the system-agnostic solubility prediction 
 of Vitamin E TPGS and Tween 80 surfactants in Copovidone. Underlying to th
 e computing scheme was a highly parallelized architecture for molecular dy
 namics and free energy perturbation from which stability critical points w
 ere extracted from free energy profiles. Differential scanning calorimetry
  of physical samples formulated by hot melt extrusion indicated a tight ag
 reement between the computed stability limits of 9.0 and 10.0 wt% vs. the 
 experimental 7 and 9 wt% for Vitamin E TPGS and Tween 80, respectively. Re
 sults suggest that stability screening via resource-optimized cloud comput
 ing is a physically meaningful and operationally sensible precursor stage 
 to formulation and stress-testing of amorphous pharmaceutical delivery sys
 tems.\n\nDomain: Chemistry and Materials\n\nSession Chair: Lukasz Miroslaw
  (Microsoft)
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