- Publication
- May 1, 2024
Unraveling the mechanisms underlying lignin and xylan dissolution in recyclable biphasic catalytic systems
Xie, et al. Fuel, 2024, 363, 130890- Publication
- Apr 6, 2024
Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes
Jung, et al. Nature Communications, 2024, 14, 2977- Publication
- Mar 15, 2024
Machine learning for data-driven design of high-safety lithium metal anode
Zhang, et al. STAR Protocols, 2024, 5(1), 102834- Publication
- Mar 14, 2024
Advancing material property prediction: using physics-informed machine learning models for viscosity
Chew, et al. Journal of Cheminformatics, 2024, 16(31)- Publication
- Mar 13, 2024
Understanding of complex spin up-conversion processes in charge-transfer-type organic molecules
Kim, et al. Nature Communications, 2024, 15, 2267- Publication
- Feb 22, 2024
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method
Cao, et al. The Journal of Chemical Physics, 2024, 160(8), 84-106- 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), 812-826Case Studies
Case Study
Life Science
Materials Science
Case Study
Materials Science
Case Study
Materials Science
Documentation
- Documentation
Materials Science Documentation
Comprehensive reference documentation covering materials science panels and workflows.
- Documentation
Materials Science Panel Explorer
Quickly learn which Schrödinger tools are the best fit for your research.
Events
Event
Life Science
- Jun 1st-30th, 2025
Educator’s Month Webinars 2025
Join us for a series of live webinar presentations throughout June 2025 from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
Event
Life Science
- Jun 3rd-27th, 2025
Educator’s Month 2025
Throughout the month, join us for webinars, in-person workshops, and an undergraduate student virtual science fair that will highlight the role of computational tools in the classroom and connect you with educators from all over the world.
Event
Materials Science
- Jun 13th – Jul 16th, 2025
IFT First Annual Event and Expo 2025
Schrödinger is excited to be participating in the IFT First Annual Event and Expo 2025 conference taking place on June 13th – 16th in Chicago, Illinois.
Product 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
Polymers: Schrödinger’s Materials Science Builder Series
This video showcases a workflow for polymer modeling, including building, simulating, and analyzing polymer models, and exporting to PyMOL for movie creation.
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.
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
Microkinetics Deposition Analysis
Get an overview of the Microkinetics Deposition Analysis panel analyzing microkinetic modeling calculation results for deposition processes.
- Quick Reference Sheet
CREST
Get an overview of the CREST panel covering conformational search for small molecule using CREST.
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
- Jun 17, 2025
Accelerating chemical innovation with AI/ML: Breakthroughs across materials applications
In this webinar, we will explore how AI/ML is driving impactful advancements in materials innovation, highlighting case studies that illustrate cutting-edge ML techniques in diverse applications.
Webinar
Materials Science
- Jun 19, 2025
Schrödinger 디지털 플랫폼 솔루션을 응용한 디스플레이 소재/소자 및 배터리 소재 기술의 혁신
최근 계산과학과 신소재기술의 발전에 힘입어, 컴퓨터를 활용한 디지털 재료 설계 솔루션을 보다 쉽고 빠르게 연구개발에 적용할 수 있는 기회가 마련되었습니다.
Webinar
Materials Science
- Jun 10, 2025
Modelling amorphous solid dispersion (ASD) release mechanisms
In this webinar, AbbVie and Schrödinger will present the results of a study using a combination of Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) thermodynamic modeling and molecular simulation to investigate the release mechanism and the occurrence LoR of an ASD formulation.
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.
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