Schrodinger, Inc. · NASDAQ:SDGR
Schrodinger — Technical Presentation (April 2026)
9 slides from Schrodinger's technical presentation, April 2026
Slide 1: Mapping the Reaction "Mountain Pass": Visualizing Transition States with AutoTS
Workshop #2 for Educator’s Week 2026 Mapping the Reaction "Mountain Pass": Visualizing Transition States with Schrödinger’s AutoTS Panel Katie Dahlquist & Kat Bay Education Team
Slide 2: Workshop Learning Objectives
Workshop Learning Objectives 1. Bridge the Abstract-to-Concrete Gap: Visualizing Reaction Coordinates • Use Jaguar animations to transform the Transition State from a 2D graph into a tangible 3D physical structure • Connect the Potential Energy Surface "hump" to actual atomic movement, illustrating
Slide 3: Hands-on Demo
Hands-on Demo @ Schrédinger
Slide 4: What is a transition state?
What is a transition state? ● The transition state corresponds to a first-order saddle point on the potential energy surface (PES) that describes a reaction with an energetic barrier. ● Locating a transition state is essential for computing the activation energy of a reaction and thereby the rate. ●
Slide 5: AutoTS: automated transition state searching
AutoTS: automated transition state searching Automated workflow for optimizing transition states of elementary reactions, conformational search and post-processing ∆G‡ barrier height 5
Slide 6: Reaction mechanism energy profiles
Reaction mechanism of C-O bond breaking Michael addition reaction mechanism Exothermic Endothermic 16.70 TS Transition state Gas Phase Energy (kcal/mol) Gas Phase Energy (kcal/mol) 0.00 Reactant 15.21 TS 13.45 Product -27.74 0.00 Product Reactant Reaction Progress N = blue Reaction Progress Li = blu
Slide 7: Classroom Exercise Suggestions
Classroom Exercise Suggestions 1. Exercise 1: Hammond’s Postulate Lab – Does the Transition State (TS) look more like the "Before" (Reactants) or the "After" (Products)? – Task: Measure the lengths of the breaking and forming bonds in the TS structure using the Measure Tool – Data to collect: Compar
Slide 8: Alignment to Student Learning Outcomes from the ACS Guidelines
Alignment to Student Learning Outcomes from the American Chemical Society (ACS) Guidelines 1. Foundational & In-Depth Concepts: Kinetics and Mechanisms ● ACS Requirement: Students must understand the "molecular-level details of chemical reactions, including rate laws, collision theory, and reaction
Slide 9: Thank you for attending!
Thank you for attending! Please join us for another workshop this week: ● Searching for the "Chemical Core" using Ligand-Based Virtual Screening with Phase: Thurs. April 30th from 11-11:30am ET ○ Recommended for educators teaching biochemistry, medicinal chemistry We will email today’s workshop mate