European Colloquium on Inorganic Reaction Mechanisms
Date & Time - September 8th-11th, 2024
Location - Toulouse, France
Schrödinger is excited to be participating in the European Colloquium on Inorganic Reaction Mechanisms conference taking place on September 8th – 11th in Toulouse, France. Join us for a presentation by Pavel Dub, Senior Principal Scientist at Schrödinger, titled “Molecular Catalysts Design with Massively Parallel Physics-Based Computational Workflow.”
14.50 – 15.20 PM CET 
Lecture Hall Molecular Catalysts Design with Massively Parallel Physics-Based Computational Workflow
Speaker:
Pavel Dub, Senior Principal Scientist
Abstract:
The identification of molecular catalysts that offer both high selectivity and reaction rates poses a significant challenge in modern homogeneous catalysis. Traditionally, this process relies on a lengthy and costly trial-and-error approach. Here, we present a groundbreaking digital approach to molecular catalyst design, featuring a computational workflow that can automatically predict both selectivity and turnover frequencies directly from quantum mechanics.