Schrödinger's Dr. John Shelley will be presenting "Molecular Modeling for Small Molecule and Biologic Drug Formulation" on Tuesday, March 1st, 2021 as part of the Physical Chemistry Seminar hosted by the University of Oregon.

Title: Molecular Modeling for Small Molecule and Biologic Drug Formulation

Abstract: Complex and evolving structures, often in fluid states, play a crucial role in the pharmaceutical, industry. Selecting and combining the right ingredients in the right manner to obtain optimal properties are essential for success given the inherent challenges and a competitive market. With advances in modern simulation techniques and computer hardware, molecular modeling is starting to provide timely and invaluable information that is complementary to experimental characterization.  This talk will provide a background on drug formulation challenges that molecular modeling can impact.  For both small-molecule and biologics formulations powerful simulation tools using atomistic or coarse-grained models permit the characterization of molecular interactions and nanoscale structuring, sometimes within otherwise disordered bulk systems (e.g., self-assembly of polymer-based structures, dissolving amorphous solid dispersions, liposomes and protein-excipient interactions). We will present some prototypical studies for both small molecule drugs and biologics.