- Publication
- Oct 18, 2023
Whole-cell mediated carboxylation of 2-Furoic acid towards the production of renewable platform chemicals and biomaterials
Lopez-Lorenzo, et al. ChemCatChem, 2023, e202201482
- Publication
- Oct 10, 2023
Substituted Phthalimides Linked to the Cymantrenyl Moiety: Molecules with Tunable Optical and Electrochemical Properties
Kelbysheva, et al. Russian Journal of Inorganic Chemistry, 2023, 68, 1237-1246
- Publication
- Oct 9, 2023
Understanding the Effect of the Oil-to-Surfactant Ratio on Eugenol Oil-in-Water Nanoemulsions Using Experimental and Molecular Dynamics Investigations
Debraj, et al. Industrial & Engineering Chemistry Research, 2023, 62(41), 16766–16776
- Publication
- Oct 5, 2023
Orthovanillin azine ester as a potential functional material for organic electronic devices
Kagatikar, et al. Journal of Molecular Structure, 2023, 1289, 135781
- Publication
- Oct 1, 2023
Hole transport materials for QLEDs: a combined approach of machine learning and atomistic simulation
Abroshan, et al. Organic and Hybrid Light Emitting Materials and Devices, 2023, 12659
- Publication
- Sep 29, 2023
Linking Redox Characteristics to Dissolved Organic Matter Derived from Different Biowaste Composts: A Theoretical Modeling Approach Based on FT–ICR MS Analysis
Zhao, et al. Environmental Science & Technology, 2023, 57(40), 15076–15086
- Publication
- Sep 27, 2023
Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields
Jacobson, et al. ChemRxiv, 2023, Preprint
- Publication
- Sep 22, 2023
Length-scale discrepancy in the properties of epoxy resin specimens
Laurikainen, et al. Polymer, 2023, 283, 126148
- 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
- Publication
- Sep 20, 2023
Improvement of electrolytes for aluminum ion batteries: A molecular dynamics study
Kosar, et al. J. Chem. Phys., 2023, 159, 144503
- Publication
- Sep 19, 2023
Thiazoline Carbene−Au(I)−Amide complexes exhibiting dimer electroluminescence
Ruduss, et al. Journal of Luminescence, 2023, 264, 120197
- Publication
- Sep 15, 2023
Investigation of luminescent and liquid crystalline properties of the supramolecular hydrogen bonded complexes formed from non-mesogenic pyridine derivatives and lauric acid
Devadiga, et al. Journal of Molecular Liquids, 2023, 386, 122515
Events
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Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
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
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
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
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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.
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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.
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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.
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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
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Materials Science
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Materials Science
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Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
Latest insights from Extrapolations blog
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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.
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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.
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