AAPS 2024 PharmSci 360
Date & Time - October 20th-23rd, 2024
Location - Salt Lake City, Utah
Schrödinger is excited to be participating in the AAPS 2024 PharmSci 360 conference taking place on October 20th – 23rd in Salt Lake City, Utah. Join us for presentations by Schrödinger scientists. Stop by booth #2503 to speak with us.
OCT 21 | 10:00AM – 10:30AM 
251 F Salt Palace Convention Center Coarse-Grained Modeling of Nucleic Acid-Loaded Lipid Nanoparticle Formulations
Speaker:
Doug Grzetic, Senior Scientist I, Schrödinger
Abstract:
We will start off with a problem statement describing how the complicated nature of lipid nanoparticle formulations makes efficient formulation optimization a challenge. Additionally, the effectiveness of LNP formulations is believed to be strongly correlated to the LNP morphology, but this is difficult to characterize, making predictive, in silico measurements extremely valuable.
Then we will provide a brief description of molecular modeling, emphasizing that for LNP self-assembly length-scales (~100 nm) coarse-grained modeling is required. In addition, high-throughput screening studies require that the building of CG models be automated as much as possible. We briefly review techniques for the automation of this process.
We demonstrate the application of coarse-grained modeling to RNA-encapsulating LNPs, with a case study focusing on the Pfizer-BioNTech COVID-19 vaccine formulation.
OCT 21 | 3:15PM – 3:30PM
255 EF Salt Palace Convention Center Modernize your arsenal of formulation tools with physics-based molecular simulation
Speaker:
Ben Coscia, Principal Scientist I, Schrödinger
Abstract:
The impact of physics-based molecular modeling and simulation on formulation is expanding rapidly with advancement of computer hardware and software algorithms. Cloud-based solutions enable individuals to access the world’s most powerful processors with just an internet connection. Machine learning algorithms continue to be leveraged towards improving the accuracy of our models and to guide high throughput simulation studies towards targeted properties. Despite this progress, one can argue that physics-based simulation is an underutilized technique, in large part due to slow adoption by non-experts. The purpose of this talk is to inform our audience of the accessibility of simulation and empower them to take the first steps towards interrogating their research questions with simulation, with specific emphasis on solubilization. We do this by example, describing two case studies which apply physics-based molecular simulation to gain insight into two different approaches that have direct implications on solubilizing poorly soluble APIs.