Webinar
Materials Science
- Oct 1, 2024
How Physics-based Modeling and Machine Learning Enable Accelerated Development of Battery Materials
In this webinar, we focus on examples to demonstrate the application of automated solutions for accurate prediction of thermodynamic stability and voltage profile of cathode materials, ion diffusion pathways and kinetics in electrode materials, transport properties of liquid electrolytes and modeling the nucleation and growth of solid electrolyte interphase (SEI) layers using Schrödinger’s SEI simulator module.
Webinar
Life Science
Materials Science
- Sep 25, 2024
Computational reactivity and catalysis for drug synthesis
In this webinar, will take an in-depth look at how computational modeling is transforming pharmaceutical synthesis.
Webinar
Materials Science
- Sep 25, 2024
Efficient Computation of Process Parameters for Controlling the Chemistry of Deposition or Etch
In this webinar, we illustrate how atomic-scale DFT can be embedded into higher-level computational schemes for accurate and achievable prediction of the conditions and parameters for controlling chemical processes.
Webinar
Materials Science
- Sep 27, 2024
AI/ML meets physics-based simulations: A new era in complex materials design
In this webinar, we demonstrate the application of this combined approach in designing materials and formulations across diverse materials science applications, from battery electrolytes and fuel mixtures to thermoplastics and OLED devices.
Webinar
Materials Science
- Sep 18, 2024
Harnessing Molecular Modeling to transform innovation in Polymeric Materials and Consumer Packaged Goods
In this webinar, we highlight Schrödinger’s Materials Science tools that can accelerate R&D efforts in these scientific domains.
Webinar
Life Science
Materials Science
- May 14, 2025
Computationally-Guided Drug Formulation Webinar Series
In this webinar series, we explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
Webinar
Materials Science
- Oct 9, 2024
Webinar Series: From Molecules to Materials Applications
In this webinar series, we present molecular modeling techniques and their transformative impact on Materials Science research using the Schrödinger Materials Science tools.
Webinar
Life Science
Materials Science
- Sep 11, 2024
Characterizing small drug-like molecules with automated computational spectra prediction
In this webinar, we present examples that demonstrate the use of Jaguar Spectroscopy to typical modeling scenarios involving flexible drug-like molecules.
Webinar
Materials Science
- Sep 11, 2024
Molecular Modeling: A Key to Solving Real-Life Challenges in Pharma Formulations
In this webinar, we describe how the demand for innovative drug delivery methods has driven researchers to explore the intricate structure-property relationships within pharmaceutical formulations.
Webinar
Materials Science
- Aug 7, 2024
Leveraging atomistic simulation, machine learning, and cloud-based collaborative ideation for display materials discovery
In this webinar, we explore the union of physics-based simulations, machine learning (ML), and cloud-native collaboration and informatics tools in revolutionizing R&D innovation for display materials.
Webinar
Materials Science
- Aug 6, 2024
Computational Catalysis at Schrödinger
In this webinar, we highlight the digital simulation tools specifically for Catalysis & Reactivity.
Webinar
Materials Science
- Jun 26, 2024
Electrodes, electrolytes & interfaces: Harnessing molecular simulation and machine learning for rapid advancements in battery materials development
In this webinar, we demonstrate the application of automated solutions for accurate prediction of electrode materials.
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
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.
Events
Event
Materials Science
- Dec 8th-11th, 2025
AABC 2025
Schrödinger is excited to be participating in the AABC 2025 conference taking place on December 8th – 11th in Las Vegas, Nevada.
Webinar
Life Science
- Dec 9, 2025
Designing better biologics: A blueprint for leveraging in silico methods in biologics R&D EU
In this exclusive webinar, our experts will provide a technical overview of our unique, physics-based approach to protein engineering and customizable in silico workflow, and discuss several relevant examples.
Webinar
Life Science
- Dec 10, 2025
Scaling FEP+ for success: Strategic deployment of FEP+ and AI/ML to accelerate chemical space exploration
Join us to map out your strategy for maximizing the organizational impact of FEP+ and to achieve the full potential of your computational drug discovery and business goals.
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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
- Publication
- Nov 4, 2025
Atomic Layer Deposition of NiOx: Harnessing the Potential of New Precursor Combinations for Photoelectrochemical Water Oxidation
Kannampalli, et al. Journal of Materials Chemistry A, 2025
- Publication
- Oct 29, 2025
Screening Antioxidant Ingredients Using Quantum Mechanics and Machine Learning
Haidong, et al. HPC Today, 2025
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.
- 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.
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
- Dec 11, 2025
Getting started in polymer compute-driven design: Predicting glass transition temperature in the Materials Science Suite
Learn from a live demo of building polymers and polymer formulations and running a Tg prediction workflow.
Webinar
Life Science
Materials Science
- Nov 26, 2025
医薬品原薬形態開発における計算手法の活用
NOV 26, 2025 | 演者が考える研究段階から開発段階にかけての原薬形態選択の戦略の全体像を概説し、さらにデザインスペースの構築に計算的手法を用いた共結晶スクリーニングと、結晶構造予測による原薬形態のリスク評価の実例を紹介します。
Webinar
Materials Science
- Nov 18, 2025
Digital forum on atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
Join us as we discuss how effectively theory and experiment are working together to solve the R&D challenges facing high-tech industries.
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