- Publication
- Jan 15, 2024
Probing the photostability of avobenzone with N-acetylcysteine using UV spectroscopy, computational studies and integration into aloe vera gel
Sahoo, et al. Journal of Photochemistry and Photobiology A: Chemistry, 2024, 447, 115196
- Publication
- Jan 3, 2024
Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Hansen, et al. ACS Catalysis, 2024, 14(2), 812-826
- Publication
- Jan 1, 2024
Self-Assembled Tamoxifen-Selective Fluorescent Nanomaterials Driven by Molecular Structural Similarity
Park, et al. ACS Applied Materials & Interfaces, 2024, 16(5), 5462–5473
- 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
- Publication
- Dec 26, 2023
Tuning the Mobility of Indacenodithiophene-Based Conjugated Polymers via Coplanar Backbone Engineering
Ji, et al. Chemistry of Materials, 2024, 36(1), 256-265
- Publication
- Dec 17, 2023
Understanding the binding interaction mechanism of i-motif with fluorophores: A biophysical approach
Ibrahim, et al. Chemical Physics Impact, 2023, 7, 100370
- Publication
- Dec 12, 2023
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase
Levine, et al. J. Chem. Theory Comput., 2023, 19(24), 9302–9317
- Publication
- Dec 11, 2023
Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Socha, et al. Inorganic Chemistry Communications, 2023, 158, 111540
- Publication
- Dec 10, 2023
Investigation of drug-polymer miscibility and design of ternary solid dispersions for oral bioavailability enhancement by Hot Melt Extrusion
Pisay, et al. Journal of Drug Delivery Science and Technology, 2023, 90, 105107
- Publication
- Dec 4, 2023
Dimeric cyanopyridine with methylenebis(oxy)-based linker: A tactic to luminescent molecules exhibiting room temperature liquid crystalline property
Devadiga, et al. Dyes and Pigments, 2023, 220, 111695
- Publication
- Dec 1, 2023
Physics-based molecular modeling of biosurfactants
Coscia, et al. Current Opinion in Colloid & Interface Science , 2023, 68, 101760
- Publication
- Nov 20, 2023
Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides
Guo, et al. Energy & Environmental Science, 2023, 17(1), 173-182
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