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Methodology
Crystal structure prediction workflow for small molecule drug formulation Webinar Life Science Materials Science
  • Oct 23, 2024
Crystal structure prediction workflow for small molecule drug formulation

In this webinar, we describe how early assessment of crystal polymorphism and thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates.

Molecular-level insight into solubility-enhancement via cosolvents and amorphous solid dispersions Webinar Life Science Materials Science
  • Oct 9, 2024
Molecular-level insight into solubility-enhancement via cosolvents and amorphous solid dispersions

In this webinar, we highlight how molecular models can aid our ability to anticipate challenges prior to candidate selection as well as to quickly understand issues that arise in later stages of development.

Accelerating the Design of Asymmetric Catalysts with Schrödinger’s Digital Chemistry Platform Webinar Materials Science
  • Oct 8, 2024
Accelerating the Design of Asymmetric Catalysts with Schrödinger’s Digital Chemistry Platform

In this webinar, we demonstrate how Schrödinger’s advanced digital chemistry platform can be used to accelerate the direct design and discovery of asymmetric catalysts.

How Physics-based Modeling and Machine Learning Enable Accelerated Development of Battery Materials Webinar Materials Science
  • Oct 1, 2024
How Physics-based Modeling and Machine Learning Enable Accelerated Development of Battery Materials

In this webinar, we focus on examples to demonstrate the application of automated solutions for accurate prediction of thermodynamic stability and voltage profile of cathode materials, ion diffusion pathways and kinetics in electrode materials, transport properties of liquid electrolytes and modeling the nucleation and growth of solid electrolyte interphase (SEI) layers using Schrödinger’s SEI simulator module.

Computational reactivity and catalysis for drug synthesis Webinar Life Science Materials Science
  • Sep 25, 2024
Computational reactivity and catalysis for drug synthesis

In this webinar, will take an in-depth look at how computational modeling is transforming pharmaceutical synthesis.

Efficient Computation of Process Parameters for Controlling the Chemistry of Deposition or Etch Webinar Materials Science
  • Sep 25, 2024
Efficient Computation of Process Parameters for Controlling the Chemistry of Deposition or Etch

In this webinar, we illustrate how atomic-scale DFT can be embedded into higher-level computational schemes for accurate and achievable prediction of the conditions and parameters for controlling chemical processes.

Materials Science Informatics Webinar Materials Science
  • Sep 27, 2024
AI/ML meets physics-based simulations: A new era in complex materials design

In this webinar, we demonstrate the application of this combined approach in designing materials and formulations across diverse materials science applications, from battery electrolytes and fuel mixtures to thermoplastics and OLED devices. 

Harnessing Molecular Modeling to transform innovation in Polymeric Materials and Consumer Packaged Goods Webinar Materials Science
  • Sep 18, 2024
Harnessing Molecular Modeling to transform innovation in Polymeric Materials and Consumer Packaged Goods

In this webinar, we highlight Schrödinger’s Materials Science tools that can accelerate R&D efforts in these scientific domains.

Computationally-Guided Drug Formulation Webinar Series Webinar Life Science Materials Science
  • May 14, 2025
Computationally-Guided Drug Formulation Webinar Series

In this webinar series, we explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.

Webinar Series: From Molecules to Materials Applications Webinar Materials Science
  • Oct 9, 2024
Webinar Series: From Molecules to Materials Applications

In this webinar series, we present molecular modeling techniques and their transformative impact on Materials Science research using the Schrödinger Materials Science tools.

Molecular Modeling: A Key to Solving Real-Life Challenges in Pharma Formulations Webinar Materials Science
  • Sep 11, 2024
Molecular Modeling: A Key to Solving Real-Life Challenges in Pharma Formulations

In this webinar, we describe how the demand for innovative drug delivery methods has driven researchers to explore the intricate structure-property relationships within pharmaceutical formulations.

Characterizing small drug-like molecules with automated computational spectra prediction Webinar Life Science Materials Science
  • Sep 11, 2024
Characterizing small drug-like molecules with automated computational spectra prediction

In this webinar, we present examples that demonstrate the use of Jaguar Spectroscopy to typical modeling scenarios involving flexible drug-like molecules.

Case Studies

Documentation

  • Documentation
AutoTS

Documentation for Auto TS (Transition States): an automated workflow to find transition states, particularly for elementary, molecular reactions.

  • Documentation
Active Learning Applications

Active Learning Glide documentation including online help and user manual.

  • Documentation
Materials Science Documentation

Comprehensive reference documentation covering materials science panels and workflows.

Events

Digital and AI-Driven Materials Innovation Event Materials Science
  • Jul 8, 2025
Digital and AI-Driven Materials Innovation

We hope you can join us at The Hong Kong University of Science and Technology (HKUST) in Hong Kong, on July 8th for the Digital and AI-Driven Materials Innovation Symposium.

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.

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.