Webinar
Materials Science
- Dec 12, 2023
In silico materials development: Integrating atomistic simulation into academic chemistry and engineering labs
In this webinar, we explore Schrödinger’s leading physics-based and machine learning computational technologies and provide a comprehensive introduction to the capabilities of computational modeling in chemistry, materials science, and engineering.
Webinar
Materials Science
- Dec 19, 2022
Overview of Molecular Modelling for Formulations
In this webinar, we give an overview of molecular modeling calculations relevant for formulations in the pharmaceuticals, inks, 3D printing, polymers, batteries and agricultural chemicals industries.
- Publication
- Oct 29, 2024
Photooxygenation reactions under flow conditions: An experimental and in-silico study
Moroni, et al. Organic Chemistry, 2024, Preprint
- Publication
- Oct 2, 2024
Development of Glecaprevir: Conformations, Crystal Structures, and Efficient Solid–Solid Conversion for a Highly Polymorphic Macrocyclic Drug
Chen, et al. Crystal Growth & Design, 2024, 24(2), 8270-8284
- Publication
- Jul 28, 2024
Optimization of fluorinated phenyl azides as universal photocrosslinkers for semiconducting polymers
Tan, et al. Nature Communications, 2024, 15, 6354
Webinar
Materials Science
- Jun 26, 2024
Electrodes, electrolytes & interfaces: Harnessing molecular simulation and machine learning for rapid advancements in battery materials development
In this webinar, we demonstrate the application of automated solutions for accurate prediction of electrode materials.
Webinar
Materials Science
- Jun 4, 2024
Schrödinger Materials Science Seminar Japan 2024
《無料Webセミナー》材料開発向けシミュレーション・ソフトウェアおよびマテリアルズ・インフォマティクスの活用事例を紹介。
- Publication
- Dec 28, 2023
Advantages of Induced Circular Dichroism Spectroscopy for Qualitative and Quantitative Analysis of Solution-Phase Cyclodextrin Host–Guest Complexes
Kraszni, et al. International Journal of Molecular Sciences, 2023, 25(1), 412
- Tutorial
Kinetic Monte Carlo (KMC) Charge Mobility
Learn how to calculate charge mobility in semiconducting molecular devices.
- Tutorial
Bond and Ligand Dissociation Energy
Calculate the energy associated with the fragmentation of a parent molecule at various dissociation sites.
- Publication
- Oct 20, 2023
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Lam, et al. Chemical Science, 2023, 14(43), 12355-12365
- Publication
- Sep 22, 2023
Molecular mechanisms involved in the chemical instability of ONC201 and methods to counter Its degradation in solution
Annereau, et al. pharmaceutics, 2023, 15(10), 2371
Events
Event
Materials Science
- Oct 12th-15th, 2026
The Battery Show 2026
Schrödinger is excited to be participating in the The Battery Show 2026 conference taking place on October 12th – 15th in Detroit, Michigan.
Event
Life Science
- Oct 12, 2026
Accelerating Biologics Discovery: An End-to-End Workflow with BioLuminate and LiveDesign
We are inviting you to join us in an interactive and free-of-charge session on Monday, October 12th at Pullman Basel Europe in Basel for our “Accelerating Biologics Discovery: An End-to-End Workflow with BioLuminate and LiveDesign” event.
Event
Life Science
- Oct 13th-15th, 2026
Festival of Biologics Basel 2026
Schrödinger is excited to be participating in the Festival of Biologics 2026 conference taking place on October 13th – 15th in Basel, Switzerland.
Webinars
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Materials Science
- Oct 6, 2026
Accelerating materials innovation with Bunsen, your agentic co-scientist for physics & AI
In this webinar, practical materials development case studies will show how Bunsen moves beyond a conventional chat interface to plan and execute multi-step workflows spanning literature and data analysis, quantum mechanics and molecular dynamics simulations, machine learning, iterative candidate refinement, and the synthesis of results into clear, shareable reports.
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Tutorials
- Tutorial
Introduction to Materials Science Maestro Tutorial
An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.
- Tutorial
Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
- Tutorial
Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Training Videos
Video
Materials Science
Getting Going with MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
Publications
- Publication
- Jun 3, 2026
Data-Driven Design of Organic Semiconductors Exhibiting Low Reorganization Energy via Hierarchical Variational Autoencoders, Gaussian Mixture Regression, and Bayesian Optimization
Nakanishi, et al. Journal of Chemical Information and Modeling, 2026, 66(12), 7034–7045
- Publication
- May 27, 2026
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
Abroshan, et al. Physical Chemistry Chemical Physics, 2026, 28(24), 14764–14774
- Publication
- Apr 23, 2026
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
Afzal, et al. ACS Applied Engineering Materials, 2026, 4(5), 2140–2150
Case Studies
Case Study
Materials Science
- Sep 14, 2026
Predict skin products safety and efficacy computationally —ahead of the lab
As global animal testing bans expand, benchwork alone is no longer enough to meet modern safety benchmarks.
Case Study
Materials Science
- Jul 11, 2025
Advancing sustainable food processing through integrated experimental and molecular simulation approaches
Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.
Case Study
Life Science
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
Latest insights from Extrapolations blog
Blog
How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients
Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our daily routine.
Uncovering Better Materials for the Spacecraft of Tomorrow
When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space.
Sustainable Food Packaging Designed at the Atomic Level
Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources