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Methodology
  • Tutorial
Applied Machine Learning for Formulations

Learn to apply the Formulation Machine Learning Panel across a range of materials applications. This tutorial assumes that you have already completed the Machine Learning for Formulations tutorial.

  • Tutorial
Optimization of Formulations Using Machine Learning

Learn to build machine learning (ML) models to predict distinct properties of formulations and leverage these models to optimize formulations for desired target properties.

  • Tutorial
Machine Learning for OLED Device Design

Learn to train a machine learning model to predict properties of OLED devices and subsequently apply this trained model to predict target properties for new OLED devices unseen during training.

  • Tutorial
Crystal Structure Prediction

Learn to perform a crystal structure prediction workflow.

  • Tutorial
Thermal Conductivity

Learn to use the Thermal Conductivity Calculation and Results panels to calculate thermal conductivity.

  • Tutorial
Automated Martini Fitting for Coarse-Grained Simulations

Use the Coarse-Grained Force Field builder to automatically fit parameters for the Martini coarse-grained force field, utilizing all-atom systems as the reference for various systems.

  • Tutorial
Computational Ellipsometry

Learn how to compute the refractive index and extinction coefficient of systems of organic optoelectronics.

  • Tutorial
Ab initio Molecular Dynamics Simulations of Li-ion Diffusion in Solid State Electrolytes

Learn to perform an ab initio molecular dynamics simulation and calculate the Li-ion diffusion in a solid state electrolyte.

  • Tutorial
Phase Diagrams

Plot phase diagrams for a two- and three-component system.

  • Tutorial
Defect Energy Calculation

Learn to generate the defect energy correction for MgO.

  • Tutorial
Optoelectronic Device Designer

Learn to use the Optoelectronic Device Designer panel to design an optoelectronics device structure.

  • Tutorial
Thin Plane Shear

Learn to calculate the thin plane shear viscosity and friction coefficient.

Case Studies

Advancing sustainable food processing through integrated experimental and molecular simulation approaches 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.

Advancing lipid nanoparticle development with structure-based modeling platform and services Case Study Life Science Materials Science
The Future of Food: Molecular Simulations and AI/ML Reshaping Product Development Case Study Materials Science

Documentation

  • 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.

  • Documentation
MacroModel

A force field-based molecular modeling tool, with a range of advanced features and methods for examining molecular conformations, molecular motion, and intermolecular interactions.

  • Documentation
KNIME Extensions

Schrödinger KNIME extensions of more than 160 nodes and provides access to a wealth of ligand- and structure-based tools from the Schrödinger Suite.

Events

IFT First Annual Event and Expo 2025 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.

CRS 2025 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.

Expand the impact of structural biology on drug design Webinar Life Science

Training Videos

Getting Going with Materials Science Maestro Video Series Video Materials Science
Getting Going with Materials Science Maestro Video Series

A free video series introducing the basics of using Materials Science Maestro.

Polymers: Schrödinger’s Materials Science Builder Series 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.

Building Small Molecules in MS 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.

Publications

Quick 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.

  • Quick Reference Sheet
Refractive Index

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

Force Field Builder 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.

Organic Electronics 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.

Accelerating chemical innovation with AI/ML: Breakthroughs across materials applications 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

Latest insights from Extrapolations blog

How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients 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
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
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.