The 29th Biennial ORCS Meeting
Date & Time - February 9th-13th, 2025
Location - Myrtle Beach, South Carolina
Schrödinger is excited to be participating in The 29th Biennial ORCS Meeting taking place on February 9th – 13th in Myrtle Beach, South Carolina. Join us for a presentation by Pavel Dub, Senior Principal Scientist and Product Manager for Catalysis and Reactivity at Schrödinger, titled “Molecular Catalysts Design with Massively Parallel Physics-Based Computational Workflow.” Stop by booth 9 to speak with Schrödinger scientists.
FEB 12 | 15:35 – 16:00 
Session Comp/ML II Molecular Catalysts Design with Massively Parallel Physics-Based Computational Workflow
Speaker:
Pavel Dub, Senior Principal Scientist and Product Manager for Catalysis and Reactivity, Schrödinger
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.