- Publication
- Feb 13, 2025
Taste-Guided Isolation of Bitter Compounds from the Mushroom Amaropostia stiptica Activates a Subset of Human Bitter Taste Receptors
Schmitz, et al. Journal of Agricultural and Food Chemistry, 2025, 73(8), 4850–4858
- Publication
- Feb 10, 2025
Stability enhancement of Amphotericin B using 3D printed biomimetic polymeric corneal patch to treat fungal infections
Kailasam, et al. International Journal of Pharmaceutics, 2025, 670, 125149
- Publication
- Jan 22, 2025
Advancing efficiency in deep-blue OLEDs: Exploring a machine learning–driven multiresonance TADF molecular design
Kim, et al. Physical Sciences, 2025, 11(4)
- Publication
- Jan 8, 2025
Large-scale Atomistic Simulations of Lithium Diffusion in a Graphite Anode with a Machine Learning Force Field
Cheng, et al. ChemRxiv, 2025, Preprint
- Publication
- Dec 16, 2024
A density functional theory study of keto-enol tautomerism in 1,2-cyclodiones: Substituent effects on reactivity and thermodynamic stability
Juma, et al. Journal of Chemical Research, 2024
- Publication
- Dec 3, 2024
Catalytic Intermolecular Asymmetric [2π + 2σ] Cycloadditions of Bicyclo[1.1.0]butanes: Practical Synthesis of Enantioenriched Highly Substituted Bicyclo[2.1.1]hexanes
Li, et al. Journal of the American Chemical Society, 2024
- Publication
- Dec 2, 2024
Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach
Sindhu, et al. Scientific Reports, 2024, 14, 29905
- Publication
- Dec 1, 2024
Improving color and digestion resistibility of 3D-printed ready-to-eat starch gels using anthocyanins
Huang, et al. LWT, 2024, 213, 116990
- Publication
- Dec 1, 2024
Molecular insights into the structure forming properties of zein and a rheological comparison with hordein
Devnani, et al. Future Foods, 2024, 10, 100503
- Publication
- Nov 30, 2024
Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis
Hassan, et al. Pharmaceuticals, 2024, 17(12)
- Publication
- Nov 25, 2024
Predicting Drug-Polymer Compatibility in Amorphous Solid Dispersions by MD Simulation: On the Trap of Solvation Free Energie
Higginbotham, et al. Molecular Pharmaceutics, 2024
- Publication
- Nov 22, 2024
Investigation of the atomic layer etching mechanism for Al2O3 using hexafluoroacetylacetone and H2 plasma
Chittock, et al. Journal of Material Chemistry, 2024
Events
Webinar
Life Science
- Jun 16, 2026
Expanding RetroSynth: Dynamic AI-driven synthesis planning proven to move your designs from bench to synthesis
In this webinar, we revisit RetroSynth, Schrödinger’s AI-powered solution for intelligent synthesis planning.
Event
Materials Science
- Jun 16th-18th, 2026
CPHI & PMEC China 2026
Schrödinger is excited to be participating in the CPHI & PMEC China conference taking place on June 16th – 18th in Shanghai, China.
Event
Life Science
- Jun 16, 2026
Schrödinger Medicinal Chemistry Symposium 2026
Join us for the inaugural Schrödinger Medicinal Chemistry Symposium (SMCS), an event specifically curated for the med chem community.
Webinars
Webinar
Materials Science
- Jun 17th-23rd, 2026
Composite resin formulation with AI and machine learning in action
This webinar with demos will demonstrate how integrating ML with molecular simulation enables faster, more informed development of next-generation resin formulations.
Webinar
Materials Science
- Jun 25, 2026
Formulation machine learning and optimization for accelerated materials discovery
Join our upcoming webinar to learn how your R&D team can leverage automated data driven solutions to guide the design of versatile chemical solutions.
Webinar
Materials Science
- Jun 3, 2026
A predictive modeling platform for studying degradation, reactivity, and catalysis of small molecule active pharmaceutical ingredients recording
In this webinar, we present recent advances in automated, end-to-end solutions for studying degradation, reactivity, and catalysis of active pharmaceutical ingredients (APIs).
Documentation
- Documentation
Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
- Documentation
Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
- Documentation
Membrane Analysis Viewer Panel
View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
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
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
- Publication
- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 3, 2026
Material Property Simulation for Advanced Packaging
Li, et al. Journal of Electronic Materials, 2026, 55, 1664–1673
Case Studies
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
Case Study
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
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