Automated digital prediction of chemical degradation products

Chemical degradation is the process by which chemical substances undergo structural changes, leading to the breakdown of their molecular integrity into simpler chemical compounds. This process is at the heart of chemical failure and material lifetime, natural degradation and aging, and recycling. It unfolds through diverse mechanisms, among which thermal decomposition, photolysis, oxidation, and hydrolysis are the most prevalent.

The automated prediction of chemical degradation products, or degradants, for small molecules has long posed a challenge for computational chemistry, but could broadly benefit a range of industrial use cases. These include pharmaceutical ingredient degradation, disposal of chemical waste through incineration, electrolyte components decomposition in Li-ion batteries, consumer packaged good ozonolysis and many others. Current methodologies mostly rely on heuristic approaches rooted in a knowledge base of rules or cheminformatics.

In this webinar, we will present Schrödinger’s enhanced Nanoreactor, expanding upon the tool developed by Grimme and co-workers1 with many new features, including improved energy refinement of results and integrated user interface. Schrödinger Nanoreactor is a transformative digital solution for predicting chemical degradants of small molecules and sorting them directly from quantum mechanics and without any prior knowledge.

Webinar highlights

  • Overview of the Nanoreactor technology which integrates automated potential energy surface exploration through semiempirical metadynamics, landscape refinement, and density functional theory-based sorting
  • Demonstration of the user-friendly interface for identifying all possible degradation products, visualizing results, and classifying results based on thermodynamic principles — all from the computing power of a basic laptop
  • Examples of how the technology can be applied to address challenges in pharmaceutical drug development, chemicals incineration, battery development, consumer packaged goods and more

1. Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations, Stefan Grimme, J. Chem. Theory Comput. 2019, 15, 5, 2847–2862

Our Speaker

Pavel Dub, PhD

Senior Principal Scientist, Schrödinger

Pavel serves as a Senior Principal Scientist and Product Manager for Reactivity & Catalysis at Schrödinger, Inc. He holds a PhD in Chemistry from the A. N. Nesmeyanov Institute of Organoelement Compounds, as well as a second PhD from the Université de Toulouse. Following two postdoctoral fellowships at the Tokyo Institute of Technology and the Los Alamos National Laboratory, where he later held a position as Staff Scientist, Pavel joined Schrödinger, Inc. in 2022. His research endeavors encompass computational molecular chemistry across classical and quantum computers.