- Publication
- Feb 15, 2024
Comprehensive evaluation of chiral sedaxane with four stereoisomers for risk reduction: Bioactivity, toxicity, and stereoselective dissipation in crop planting systems
Di, et al. Food Chemistry, 2024, 434, 137375
- Publication
- Feb 6, 2024
Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Potla, et al. ACS Omega, 2024, 9(7), 7424-7438
- Publication
- Feb 1, 2024
Stabilization of myoglobin from different species (produced by cellular agriculture) using food-grade natural and synthetic antioxidants
Chung, et al. Food Res Int, 2024, 178, 113965
- Publication
- Jan 25, 2024
Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes
Kubaib, et al. Quantum Chemistry, 2024, 124(3), e27330
- 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
Events
Webinar
Life Science
- Apr 21, 2026
The unified antibody workbench: Optimizing antibody candidate selection through centralized team collaboration
Join us for an interactive webinar where we showcase the power of LiveDesign for Biologics in a live demo and walk you through how you can quickly start benefiting from this powerful enterprise informatics platform today!
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Life Science
- Apr 21st-23rd, 2026
CPHI Japan 出展 @東京ビッグサイト
創薬課題を短期間・高精度で解決する受託解析― 計算化学の力で創薬のスピードと成功率を飛躍的に向上 ― 小間番号：1E-30 出展カテゴリー：アウトソーシング
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Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinars
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinar
Materials Science
- May 7, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
Webinar
Materials Science
- May 12, 2026
Fast, accurate, and tunable: Advancing battery materials innovation with Schrödinger’s Machine Learning Force Fields
Join us for live demos showcasing applications of MLFFs for accurate modeling of complex systems including liquid and solid-state electrolytes.
Documentation
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Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
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Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
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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
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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 Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
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
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Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
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Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
- Quick Reference Sheet
Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
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.
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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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