- Tutorial
Ibuprofen Cyclodextrin Inclusion Complexes with the Martini Coarse-Grained Force Field
Learn to prepare and simulate a coarse-grained formulation containing ibuprofen and beta-cyclodextrin with the Martini force field.
- Tutorial
Liquid Electrolyte Properties: Part 2
Learn to perform a variety of calculations on a liquid electrolyte system using Materials Science (MS) Maestro. These properties include: determining the radial distribution function, performing cluster analysis, and calculating the diffusion coefficient.
- Tutorial
Liquid Electrolyte Properties: Part 1
Learn to perform a variety of calculations on a liquid electrolyte system using Materials Science (MS) Maestro. These properties include: density, radial distribution function, viscosity, and dielectric properties such as polarizability, refractive index, and dielectric constant.
- Tutorial
Molecular Deposition
Learn to simulate the deposition of molecules on a substrate (physisorption) via iterative additions and molecular dynamics (MD) equilibrations.
- Tutorial
Electroporation
Learn to use the electroporation calculations panel to apply an electric field to bacterial membranes to calculate pore formation using molecular dynamics simulations.
- Tutorial
Calculating Surfactant Tilt and Electrostatic Potential of a Bilayer System
Learn to build a bilayer surfactant system with the structured liquid builder and then calculate surfactant tilt and rotation angles as well as charge density and electrostatic potential.
- Tutorial
Building Solvated Systems
Learn to use the Solvation Builder to efficiently construct large systems in Materials Science Maestro.
- Tutorial
Diffusion
Learn to use the Diffusion Coefficient Calculations and Results panels to study diffusion for a Li, TFSI and PEG system.
- Tutorial
Droplet Contact Analysis
Learn how to use the Droplet Contact Analysis Calculation and Viewer panels to determine the contact angle of water droplets on polymer surfaces.
- Tutorial
Evaporation
Learn to use the evaporation calculation and viewer panels to remove molecules from a multi-component box and equilibrate the system.
- Tutorial
Penetrant Loading
Learn to use the penetrant loading and viewer panels to place water molecules into a crosslinked polymer matrix using grand canonical Monte Carlo and molecular dynamics simulation.
Case Studies
Case Study
Materials Science
Case Study
Materials Science
Case Study
Materials Science
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.
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, 2024Quick Reference Sheets
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.
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.
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