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
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
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.
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
- Jul 8, 2020
Enumeration as a Computational Strategy for Automating the Design of CVD and ALD Precursors
In this webinar, we present the success of chemical-based deposition and etch depends primarily on the choice of gas-phase chemicals.
Webinar
Materials Science
- May 20, 2020
Automated High-throughput In Silico Reaction Screening for Design and Discovery of Enhanced Reactivity and Tailored Chemo-, Regio-, and Stereo-selectivity
In this webinar, learn how first-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in catalysis.
Webinar
Materials Science
- May 14, 2020
Efficient and Accurate Modeling of Thermosets via a Synergistic Combination of Quantum Mechanics and Molecular Dynamics Simulations
In this webinar, we demonstrate that a synergistic combination of QM and MD simulation enables the generation of realistic thermoset polymer morphologies and reliable prediction of their properties.
Webinar
Materials Science
- May 7, 2020
Multiscale modeling of polymer composites
In this webinar, individual simulations at the quantum and atomistic level will be discussed as well as connection between the two.
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
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
Materials Science
- Oct 12th-16th, 2025
248th ECS Meeting
Schrödinger is excited to be participating in the 248th ECS Meeting taking place on October 12th – 16th in Chicago, Illinois.
Event
Life Science
- Oct 15, 2025
What Drug Hunters need to know about Computational Chemistry 2025
Schrödinger is excited to be participating in the What Drug Hunters need to know about Computational Chemistry 2025 conference taking place on October 14th – 15th in London, United Kingdom.
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。
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