- Tutorial
Modeling Surfaces
Learn to model adsorption of small molecules on a surface via a multi-step workflow.
- Tutorial
Building and Manipulating Crystal Structures
Import, manipulate and build crystal structures.
- Tutorial
Building a Coarse-Grained Polymer Model using Dissipative Particle Dynamics
Build a coarse-grained polymer chain and use it to construct an amorphous cell for a dissipative particle dynamics simulation.
- Tutorial
Building a Coarse-Grained Surfactant Model with Martini Force Field
Build a surfactant model with coarse-grained representations of PEG and water, perform and analyze simulations on the model.
- 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
Cluster Analysis
Learn to build and equilibrate a model surfactant system and then use the cluster analysis calculations and results panels to analyze aggregation.
- Tutorial
Applying Barrier Potentials for Molecular Dynamics Simulations
Learn how to apply barrier potentials for periodic systems for molecular dynamic simulations.
- Tutorial
Surface Tension
Learn to calculate surface tension of single phase, single component systems using the surface tension calculation and results panels.
Case Studies
Case Study
Life Science
Materials Science
Case Study
Materials Science
Case Study
Materials Science
Documentation
- Documentation
Materials Science Documentation
Comprehensive reference documentation covering materials science panels and workflows.
- Documentation
Materials Science Panel Explorer
Quickly learn which Schrödinger tools are the best fit for your research.
Events
Event
Life Science
- Sep 15th-17th, 2025
US User Group Meeting 2025
Schrödinger is excited to host the US User Group Meeting (UGM) at the Newport Harbor Island Resort in Newport, Rhode Island, from September 15-17, 2025.
Event
Materials Science
- Jul 23, 2025
Schrödinger User Group Meeting – Materials Science Japan 2025 Part 3
Formulation and cosmeticsをテーマに､最新機能､応用事例､今後の展望などをご紹介します。User Group Meeting (UGM)
Event
Life Science
- Jul 2nd-4th, 2025
RICT 2025
Schrödinger is excited to be participating in the RICT – 59th International Conference on Medicinal Chemistry conference taking place on July 2nd – 4th in Orléans, France.
Product 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
Polymers: Schrödinger’s Materials Science Builder Series
This video showcases a workflow for polymer modeling, including building, simulating, and analyzing polymer models, and exporting to PyMOL for movie creation.
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.
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
Microkinetics Deposition Analysis
Get an overview of the Microkinetics Deposition Analysis panel analyzing microkinetic modeling calculation results for deposition processes.
- Quick Reference Sheet
CREST
Get an overview of the CREST panel covering conformational search for small molecule using CREST.
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
- Jun 19, 2025
Schrödinger 디지털 플랫폼 솔루션을 응용한 디스플레이 소재/소자 및 배터리 소재 기술의 혁신
최근 계산과학과 신소재기술의 발전에 힘입어, 컴퓨터를 활용한 디지털 재료 설계 솔루션을 보다 쉽고 빠르게 연구개발에 적용할 수 있는 기회가 마련되었습니다.
Webinar
Materials Science
- Jun 17, 2025
Accelerating chemical innovation with AI/ML: Breakthroughs across materials applications
In this webinar, we will explore how AI/ML is driving impactful advancements in materials innovation, highlighting case studies that illustrate cutting-edge ML techniques in diverse applications.
Webinar
Materials Science
- Jun 10, 2025
Modelling amorphous solid dispersion (ASD) release mechanisms
In this webinar, AbbVie and Schrödinger will present the results of a study using a combination of Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) thermodynamic modeling and molecular simulation to investigate the release mechanism and the occurrence LoR of an ASD formulation.
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