- Publication
- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210- Publication
- Feb 28, 2025
Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
Buecker, et al. Food Chemistry, 2025, 466, 141834- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 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- Publication
- Nov 19, 2024
Olefination with sulfonyl halides and esters:Mechanistic DFT and experimental studies, andcomparison with reactivity of phosphonates
Basak, et al. Elements, 2024Case Studies
Case Study
Life Science
Materials Science
Case Study
Materials Science
Case Study
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Documentation
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Materials Science
Materials Science Documentation
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Materials Science Panel Explorer
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Events
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Materials Science
- Apr 27th-30th, 2025
2025 AOCS Annual Meeting & Expo
Schrödinger is excited to be participating in the 2025 AOCS Annual Meeting & Expo conference taking place on April 27th – 30th in Portland, Oregon.
Event
Materials Science
- Apr 27, 2025
Innovate big, think “small”: Optimizing formulations at the molecular level with physics-powered AI
Join us for this two-hour workshop on the practical applications of molecular scale, physics-informed AI for research scientists.
Event
Materials Science
- May 2, 2025
Digital Formulation: Shaping the Future of Sustainable Medicines Manufacturing
Schrödinger is excited to be participating in the Mesox Symposium taking place on May 2nd in Birmingham, United Kingdom.
Product Videos
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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
Building Small Molecules in MS Maestro
The sixth video in the Getting Going with Materials Science (MS) Maestro Video Series: 2D Sketcher, 3D Builder, and Force Field Minimization.
Video
Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
Publications
- Publication
- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210- Publication
- Feb 28, 2025
Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
Buecker, et al. Food Chemistry, 2025, 466, 141834Quick Reference Sheets
Tutorials
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Materials Science
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.
Webinars
Webinar
Life Science
Materials Science
- May 14, 2025
Computational insights into polymer excipient selection for amorphous solid dispersions
In this webinar, we will highlight how molecular models can aid our ability to screen through standard polymer excipients for target lists to push into lab testing.
Webinar
Materials Science
- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
Webinar
Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
White Papers
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Materials Science
White Paper
Materials Science
White Paper
Materials Science
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.
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