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X-WR-CALNAME:Computational Research in Boston and Beyond Seminar
X-WR-TIMEZONE:Eastern Time (US & Canada)
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DTSTAMP:20260513T035218Z
UID:tag:localist.com\,2008:EventInstance_46490717767513
DTSTART:20240607T160000Z
DTEND:20240607T170000Z
DESCRIPTION:Speaker: Lucas Attia (MIT)\n\nTitle: Revealing the molecular or
 igins of surface condition-dependent nanoparticle structure using classica
 l molecular simulations\n\nAbstract:\n\nNanoparticles have become crucial 
 materials in pharmaceutical formulation\, unlocking the oral bioavailabili
 ty of hydrophobic drug molecules. Processing drug nanoparticles requires t
 he use of additives like polymers and surfactants which can interact with 
 nanoparticles in multiphase mixtures and dispersions and modulate nanopart
 icle structure\, which is crucial to the performance and efficacy of the d
 rug. However\, while significant research has investigated how single addi
 tives modulate nanoparticle structure\, there is little work exploring the
  mechanistic interactions of multiple additives with drug nanoparticles. H
 ere\, we use high-performance classical molecular dynamics (MD) simulation
 s to explore how the structure of a drug nanoparticle changes as a result 
 of competitive and cooperative interactions between additives on the surfa
 ce of the nanocrystal. We observe that the degree of order on the drug sur
 face increases with surfactant concentration\, in agreement with previous 
 empirical results. Our simulations reveal two dominant underlying molecula
 r mechanisms: (1) surfactants screen the nanoparticle surface from de-stab
 ilizing polymer interactions and (2) surfactants complex polymers far from
  the nanoparticle surface which de-localizes polymers from the surface. We
  also uncover a connection between accelerated dynamics in the bulk of the
  crystal and the experimentally measured extent of crystallinity. These si
 mulations are the first to directly characterize structural changes in a d
 rug nanocrystal as a function of additive composition and relate extent of
  crystallinity to molecular-level structure.\n\nhttps://mit.zoom.us/j/9615
 5042770
LOCATION:
SUMMARY:Computational Research in Boston and Beyond Seminar
URL;VALUE=URI:https://calendar.mit.edu/event/computational-research-in-bost
 on-and-beyond-seminar
CATEGORIES:Conferences/Seminars/Lectures
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