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.
White Paper
Materials Science
Webinar
Materials Science
- Jun 28, 2023
Cutting-Edge Cosmetics: Innovating for Sustainability with Machine Learning & Molecular Simulations
In this webinar, we explore the challenges chemists face, and how new approaches can help find solutions quicker.
White Paper
Materials Science
Case Study
Materials Science
Webinar
Materials Science
- Mar 29, 2023
Battery Tech – Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials
In this webinar, we present an advanced digital chemistry platform for developing next-generation battery materials with improved properties.
Webinar
Materials Science
- Mar 10, 2023
Chinese: 利用原子尺度建模设计和发现下一代电池材料 | Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials
This webinar discussed how to drive the development of novel battery materials with molecular simulations.
White Paper
Materials Science
Webinar
Materials Science
- Sep 22, 2022
Leveraging Atomic Scale Modeling for Design and Discovery of Next-Generation Battery Materials
In this webinar, we demonstrate how Schrödinger’s advanced digital chemistry platform can be leveraged to accelerate the design and discovery of next-generation battery materials with improved properties.
Webinar
Materials Science
- Jun 7, 2022
Quick Start Workshop: Materials Simulation for Experimentalists
In this webinar, learn how an experimentalist can take advantage of simulation and modeling, as well as practical knowledge about how to get started.
Webinar
Materials Science
- Jun 2, 2022
Why designing the next generation of sustainable packaging will rely on digital molecular simulations
In this webinar, we demonstrate how molecular simulation can reproduce and predict experimental mechanical and chemical properties of bio-sourced materials, and provide fundamental insights for product development.
Webinar
Materials Science
- Mar 30, 2022
How to Adopt the Next-Generation of Materials Screening for Catalysis Discovery: In Silico Design at the Enterprise Scale
In this webinar, learn how catalysts facilitate the creation of almost all synthetic materials we interact with every day.
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
Quantum ESPRESSO Interface
A comprehensive graphical user interface for calculation set-up, job control and results analysis.
- Documentation
QSite
A multi-scale simulation tool that utilizes the QM/MM method, which combines the principles of quantum mechanics and molecular mechanics.
- Documentation
OPLS4 and OPLS5 Force Field
A force field that is a model of the potential energy of a chemical system – a set of functions and parameters used to model the potential energy of the system, and thereby to calculate the forces on each particle.
Events
Event
Materials Science
- Jul 13th-16th, 2025
IFT First Annual Event and Expo 2025
Schrödinger is excited to be participating in the IFT First Annual Event and Expo 2025 conference taking place on June 13th – 16th in Chicago, Illinois.
Event
Materials Science
- Jul 14th-18th, 2025
CRS 2025
Schrödinger is excited to be participating in the CRS Annual Meeting 2025 taking place on July 14th – 18th in Philadelphia, Pennsylvania.
Webinar
Life Science
- Jul 16, 2025
Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第18回
Enabling cryoEM structures for drug discovery with the Schrödinger Suite
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
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
- Aug 6, 2025
Advancing machine learning force fields for materials science applications
In this webinar, we will introduce Schrödinger’s state-of-the-art MLFF architecture, called Message Passing Network with Iterative Charge Equilibration (MPNICE), which incorporates explicit electrostatics for accurate charge representations.
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.
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