Discovery & Development Europe
Date & Time - June 23rd-24th, 2025
Location - Basel, Switzerland
Schrödinger is excited to be participating in the Discovery & Development Europe conference taking place on June 23rd – 24th in Basel, Switzerland. Join us for a presentation by John Shelley, Fellow at Schrödinger, titled “Harnessing Computer Simulation for Drug Formulation: LNP/mRNA as a Case Study.” Stop by booth #21 to speak with Schrödinger scientists.
JUN 23 | 12:35PM Harnessing Computer Simulation for Drug Formulation: LNP/mRNA as a Case Study
Speaker:
John Shelley, Fellow, Schrödinger
Abstract:
We showcase the application of computer simulations to address key challenges in drug formulation, with a particular emphasis on LNP/mRNA vaccines. Simulations offer unique structural information that can be difficult to obtain experimentally.
While briefly touching upon amorphous solid dispersion dissolution, small-molecule crystal structure prediction, and cyclodextrin binding of small molecule drugs, the primary focus will be on modeling LNP/mRNA formulations consistent with the Pfizer/BioNTech Comirnaty COVID-19 vaccine. Our simulations accurately reproduce the formation LNPs and pH-triggered bleb formation.
Furthermore, we will share preliminary findings from exploratory simulations of mRNA endosomal escape. This talk will conclude by outlining how this technology can enhance the rational design of next-generation LNP-based therapeutics.