- Tutorial
Machine Learning for Formulations Containing Proteins
Learn to build machine learning models for formulations including proteins.
- Tutorial
Catalytic Selectivity Through Microkinetic Modeling
Learn to analyze the selectivity of the catalytic oxidation of CO and H2 on a Pd(111) surface using Microkinetic Modeling (MKM) calculations.
- Tutorial
Simulating Complex Protein Solutions
Learn to prepare a complex protein system for a Molecular Dynamics (MD) simulation.
- Tutorial
Creating a Coarse-Grained Model for Protein Formulations
Learn to use the Coarse-Grained Force Field Builder to automatically fit parameters to the Martini coarse-grained force field for a complex protein solution system.
- Tutorial
Optimizing Viscosity and Cost in Formulations with Missing Structural Data
Learn to build a machine learning (ML) model to predict cost and viscosity of shampoo formulations with missing structural data.
- Tutorial
Building and Analyzing a Complex Lipid Bilayer and Embedding a Membrane Protein
Learn to build and analyze a complex lipid bilayer and how to embedd a protein.
- Tutorial
Computational Ellipsometry
Learn how to compute the refractive index and extinction coefficient of systems of organic optoelectronics.
- Tutorial
Machine Learning Force Field
Learn how to use machine learning force field optimization methods to prepare and simulate various systems.
- Tutorial
Nanoemulsions with Automated DPD Parameterization
Learn how to automatically build a coarse-grained force field for dissipative particle dynamics (DPD) from a nanoemulsions system with water and perform a molecular dynamics simulation.
- Tutorial
Umbrella Sampling
Learn to calculate the free energy profile for butanol permeation through a DMPC membrane using umbrella sampling.
Events
Event
Life Science
- May 11th-15th, 2026
PEGS 2026
Schrödinger is excited to be participating in the PEGS 2026 conference taking place on May 11th – 15th in Boston, Massachusetts.
Webinar
Materials Science
- May 13, 2026
Integrating AI and Machine Learning to Accelerate Composite Resin Formulation
Schrödinger is excited to be hosting a webinar in collaboration with Composites World, taking place on May 13th at 11:00AM EDT.
Event
Materials Science
- May 13th-15th, 2026
高機能素材Week大阪マテリアルDX展出展 @インテックス大阪
展示ブースでは、セミナー開催のほか、先進の技術について専門技術者が解説し、お客様からのご質問にお答えします。 出展ゾーン：マテリアルDX展 小間番号： K21-26
Webinars
Webinar
Materials Science
- May 13, 2026
Integrating AI and Machine Learning to Accelerate Composite Resin Formulation
Schrödinger is excited to be hosting a webinar in collaboration with Composites World, taking place on May 13th at 11:00AM EDT.
Webinar
Materials Science
- May 26, 2026
Accelerating amorphous solid dispersion (ASD) formulation with Schrödinger’s Materials Science Suite
This session will demonstrate how to seamlessly integrate computational insights from mixing energies to glass transition temperatures (Tg) into your existing R&D pipeline to reduce experimental iteration and accelerate time-to-market.
Webinar
Materials Science
- Jun 2, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
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 MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
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.
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