Webinar
Materials Science
- Dec 12, 2023
In silico materials development: Integrating atomistic simulation into academic chemistry and engineering labs
In this webinar, we explore Schrödinger’s leading physics-based and machine learning computational technologies and provide a comprehensive introduction to the capabilities of computational modeling in chemistry, materials science, and engineering.
Webinar
Materials Science
- Dec 19, 2022
Overview of Molecular Modelling for Formulations
In this webinar, we give an overview of molecular modeling calculations relevant for formulations in the pharmaceuticals, inks, 3D printing, polymers, batteries and agricultural chemicals industries.
- Publication
- Oct 29, 2024
Photooxygenation reactions under flow conditions: An experimental and in-silico study
Moroni, et al. Organic Chemistry, 2024, Preprint
- Publication
- Oct 2, 2024
Development of Glecaprevir: Conformations, Crystal Structures, and Efficient Solid–Solid Conversion for a Highly Polymorphic Macrocyclic Drug
Chen, et al. Crystal Growth & Design, 2024, 24(2), 8270-8284
- Publication
- Jul 28, 2024
Optimization of fluorinated phenyl azides as universal photocrosslinkers for semiconducting polymers
Tan, et al. Nature Communications, 2024, 15, 6354
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 thermodynamic stability and voltage profile of cathode, 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
Materials Science
- Jun 4, 2024
Schrödinger Materials Science Seminar Japan 2024
《無料Webセミナー》材料開発向けシミュレーション・ソフトウェアおよびマテリアルズ・インフォマティクスの活用事例を紹介。
- Publication
- Dec 28, 2023
Advantages of Induced Circular Dichroism Spectroscopy for Qualitative and Quantitative Analysis of Solution-Phase Cyclodextrin Host–Guest Complexes
Kraszni, et al. International Journal of Molecular Sciences, 2023, 25(1), 412
- Tutorial
Kinetic Monte Carlo (KMC) Charge Mobility
Learn how to calculate charge mobility in semiconducting molecular devices.
- Tutorial
Bond and Ligand Dissociation Energy
Calculate the energy associated with the fragmentation of a parent molecule at various dissociation sites.
- Publication
- Oct 20, 2023
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Lam, et al. Chemical Science, 2023, 14(43), 12355-12365
- Publication
- Sep 22, 2023
Molecular mechanisms involved in the chemical instability of ONC201 and methods to counter Its degradation in solution
Annereau, et al. pharmaceutics, 2023, 15(10), 2371
Webinars
Webinar
Materials Science
- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
Webinar
Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
Webinar
Materials Science
- Feb 26, 2025
High-performance materials discovery: A decade of cloud-enabled breakthroughs
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
Documentation
- Documentation
Materials Science Panel Explorer
Quickly learn which Schrödinger tools are the best fit for your research.
- Documentation
Online Help and Documentation
An online resource of information and instruction on how to use Schrödinger software including user manuals, panel descriptions, installation guides, reference sheets, tutorials, and more.
Documentation
Materials Science
Materials Science Documentation
Comprehensive reference documentation covering materials science panels and workflows.
Tutorials
Tutorial
Materials Science
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
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.
Video
Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
Publications
- 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, 2210
- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
Case Studies
Case Study
Materials Science
Case Study
Materials Science
Case Study
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
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