Webinar
Materials Science
- May 11, 2021
A chemist’s view on R&D digitalization
In this webinar, we illustrate how the integration of Schrödinger’s machine learning technologies with physics based modelling can be utilized to predict properties of new materials.
Webinar
Materials Science
- May 10, 2021
Chinese webinar: Polymer innovation with computational chemistry
In this webinar, we review computational chemistry developed for polymers and how it has become a practical tool for polymer research engineers and scientists to have in their toolbox.
Webinar
Materials Science
- Apr 28, 2021
Leveraging a molecular modeling platform to drive innovation in flavors and ingredients research for the food and beverage industry
In this webinar, we explore the state of the art in molecular modeling of flavors and ingredients.
Webinar
Materials Science
- Apr 8, 2021
Accelerating innovation for polymeric materials with molecular modeling
In this webinar, we review how molecular modeling has become a practical and important tool for polymer research engineers and scientists to have in their toolbox.
Webinar
Materials Science
Webinar
Materials Science
- Oct 29, 2020
Modeling and Characterization of Recyclable Telechelic 1,3-Enchained Oligocyclobutanes: Density Functional Theory, Transition State Theory, and Molecular Dynamics Simulations
In this webinar, we present how density functional and transition state theory calculations of the proposed reaction mechanism explain the observed stereocontrol and thermoneutrality of the reversible reaction.
Webinar
Materials Science
- Oct 29, 2020
Materials design in electronics industry: Application of materials informatics and cloud computing environment to the design of organic carrier transport materials
In this webinar, results of our trials to introduce such progresses to the materials design in electronic industry will be presented for the case of the design of organic carrier transport materials such as heteroacenes.
Webinar
Materials Science
- Oct 27, 2020
Molecular modeling of polycyanurates to predict thermophysical properties
In this webinar, learn how polycyanurates have enjoyed use in high-performance applications in aerospace as the resin component for high-temperature composites.
Webinar
Materials Science
- Oct 27, 2020
Molecular dynamics to understand the origin of the preferred orientation of phosphorescent dyes in OLEDs
In this webinar, learn why emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes for an increase of outcoupling efficiency of light.
Webinar
Materials Science
- Aug 10, 2020
Surfactant chemistry development for consumer packaged goods enhanced by atomic scale simulation
In this webinar, we present case studies on how physic-based chemical simulation in the Schrödinger Materials Science Suite can be used to help predict and rationalize performance determining properties of surfactants for the CPG market applications.
Webinar
Materials Science
- Aug 6, 2020
Learning to Taste: Application of Deep Learning to Predict the Sweetness of Small Organic Molecules
In this webinar, we demonstrate that these advanced machine learning models are highly efficient in classifying the molecules as bitter/sweet.
Webinar
Materials Science
- Aug 6, 2020
Perspectives in Computational Materials Design: Progress and Prospects
In this webinar, we present new strategies for multiparadigm simulations of nanoscale materials with applications to electrocatalysis, Li batteries, micelle formation, and ductile boron carbide.
Events
Webinar
Life Science
- Mar 18, 2026
デジタル創薬セミナー ~計算化学がもたらす創薬プロセスの変貌~ 第23回
Rethinking the rules: Exploiting solvent exposed salt-bridge interactions with free energy perturbation simulations for the discovery of potent inhibitors of SOS1
Webinar
Materials Science
- Mar 18, 2026
The Importance of Human Know-How in AI Execution for Materials R&D
Join us to explore how Schrödinger’s domain experts integrate these three pillars to streamline material optimization.
Event
Life Science
- Mar 18th-20th, 2026
AI Convergence 2026
Schrödinger is excited to be participating in the AI Convergence: Small Molecule Drug Discovery Summit 2026 taking place on March 18th – 20th in Boston, Massachusetts.
Webinars
Webinar
Materials Science
- Mar 18, 2026
The Importance of Human Know-How in AI Execution for Materials R&D
Join us to explore how Schrödinger’s domain experts integrate these three pillars to streamline material optimization.
Webinar
Materials Science
- Mar 19, 2026
Atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
SchrödingerとLam Researchのコラボレーション事例を通じて、計算科学(DFT)と実験(RGA、FTIR)を組み合わせ、最適な前駆体を効率的に選定するアプローチをご紹介します。
Webinar
Materials Science
- Mar 31, 2026
Beyond the bench: Getting started with molecular dynamics simulations
Join Schrödinger’s Katie Dahlquist, as she’ll show you how Desmond can be used to improve your development.
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.
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.
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
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
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.
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