- Publication
- Sep 27, 2024
Chemical Nature and Control of High-k Dielectric/III-V Interfaces
Cabrera, et al. ECS Transactions, 2015, 66(6), 29164- Publication
- Sep 19, 2024
Machine learning-based design of pincer catalysts for polymerization reaction
Dinda S, et al. Journal of Catalysis, 2024, 439, 115766- Publication
- Aug 15, 2024
Coarse-Grained Simulation of mRNA-Loaded Lipid Nanoparticle Self-Assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21(9), 4747–4753- Publication
- Aug 15, 2024
Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21, 9, 4747–4753- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 5, 2024
Computational and Machine Learning-Assisted Discovery and Experimental Validation of Conjugated Sulfonamide Cathodes for Lithium-Ion Batteries
Zhou, et al. Advanced Energy Materials, 2024, 2401658- Publication
- Aug 2, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, et al. The Journal of Chemical Physics, 2024, 161(5), 052502- Publication
- Aug 1, 2024
Elucidation of the sweetening mechanism of sweet orange fruit aroma compounds on sucrose solution using sensory evaluation, electronic tongue, molecular docking, and molecular dynamics simulation
Xiao, et al. LWT, 2024, 205, 116555- Publication
- Aug 1, 2024
Conformers influence on UV-absorbance of avobenzone
Sahoo, et al. Journal of Photochemistry and Photobiology A: Chemistry, 2024, 453, 115671- Publication
- Aug 1, 2024
Conformers influence on UV-absorbance of avobenzone
Sahoo, et al. Journal of Photochemistry and Photobiology A: Chemistry, 2024, 453, 115671- Publication
- Jul 29, 2024
Newly Developed Semi-Solid Formulations Containing Mellilotus officinalis Extract: Characterization, Assessment of Stability, Safety, and Anti-Inflammatory Activity
Bradic, et al. Pharmaceutics, 2024, 16(8), 1003- Publication
- Jul 28, 2024
Optimization of fluorinated phenyl azides as universal photocrosslinkers for semiconducting polymers
Tan, et al. Nature Communications, 2024, 15, 6354Case 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
Documentation
- Documentation
Machine Learning Force Fields
Machine Learning Force Fields (MLFFs) offer a novel approach for predicting the energies of arbitrary systems.
- Documentation
MS Transport
Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules.
Events
Event
Life Science
- Sep 30th – Oct 2nd, 2025
Festival of Biologics Basel 2025
Schrödinger is excited to be participating in the Festival of Biologics 2025 conference taking place on September 30th – October 2nd in Basel, Switzerland.
Event
Materials Science
- Oct 1st-2nd, 2025
Simulation World Detroit
Schrödinger is excited to be participating in the Simulation World Detroit conference taking place on October 1st – 2nd in Plymouth, Michigan.
Event
Life Science
- Oct 1st-3rd, 2025
Structure-Based Drug Design Conference 2025
Schrödinger is excited to be participating in the Structure-Based Drug Design Conference 2025 taking place on October 1st – 3rd in Sestri Levante, Italy.
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: Disordered System Builder
The video demonstrates how to use the Disordered System Builder within Schrödinger’s Materials Science Suite to prepare systems for molecular dynamics simulations.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: 2D Sketcher
This video demonstrates how to use the 2D Sketcher within Schrödinger’s Materials Science Maestro for building and editing molecules, covering its toolbar, drawing area, and various palettes.
Publications
- Publication
- May 9, 2025
Efficient long-range machine learning force fields for liquid and materials properties
Weber JL, et al. arXiv, 2025, Preprint- 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, 2210Quick Reference Sheets
- Quick Reference Sheet
Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
- Quick Reference Sheet
Visualize Restraints
Get an overview of the Visualize Restraints panel for displaying restraints in a cms structure.
- Quick Reference Sheet
ML Model Manager
Get an overview of the ML Model Manager for organizing and retraining outdated ML models.
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.
Webinars
Webinar
Materials Science
- Oct 15, 2025
難溶性薬物の放出メカニズムを解明する – ASD研究の新たなアプローチModelling amorphous solid dispersion (ASD) release mechanisms
AbbVie と Schrödinger のエキスパートが、ASDにおける薬物放出やLoss of Release のメカニズムを、熱力学モデリング・分子シミュレーション・実験研究 を組み合わせた最新の研究成果を基に解説します。
Webinar
Materials Science
- Oct 29, 2025
Advancing battery materials innovation using charge-aware machine learning force fields
In this webinar, we will demonstrate how Schrödinger is utilizing an integrated computational approach combining physics-based molecular modeling with machine learning force fields (MLFFs) to address key challenges in battery materials design.
Webinar
Materials Science
- Nov 13, 2025
Accelerating product development with computational materials engineering
Learn how Ansys and Schrödinger are transforming product development with Integrated Computational Materials Engineering (ICME) to accelerate material discovery and innovation.
White Papers
White Paper
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.
Other Resources