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Methodology
Learning to Taste: Application of Deep Learning to Predict the Sweetness of Small Organic Molecules Webinar Materials Science
  • Aug 6, 2020
Learning to Taste: Application of Deep Learning to Predict the Sweetness of Small Organic Molecules

In this webinar, we demonstrate that these advanced machine learning models are highly efficient in classifying the molecules as bitter/sweet.

Enumeration as a Computational Strategy for Automating the Design of CVD and ALD Precursors Webinar Materials Science
  • Jul 8, 2020
Enumeration as a Computational Strategy for Automating the Design of CVD and ALD Precursors

In this webinar, we present the success of chemical-based deposition and etch depends primarily on the choice of gas-phase chemicals.

Automated High-throughput In Silico Reaction Screening for Design and Discovery of Enhanced Reactivity and Tailored Chemo-, Regio-, and Stereo-selectivity Webinar Materials Science
  • May 20, 2020
Automated High-throughput In Silico Reaction Screening for Design and Discovery of Enhanced Reactivity and Tailored Chemo-, Regio-, and Stereo-selectivity

In this webinar, learn how first-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in catalysis.

Efficient and Accurate Modeling of Thermosets via a Synergistic Combination of Quantum Mechanics and Molecular Dynamics Simulations Webinar Materials Science
  • May 14, 2020
Efficient and Accurate Modeling of Thermosets via a Synergistic Combination of Quantum Mechanics and Molecular Dynamics Simulations

In this webinar, we demonstrate that a synergistic combination of QM and MD simulation enables the generation of realistic thermoset polymer morphologies and reliable prediction of their properties.

Multiscale modeling of polymer composites Webinar Materials Science
  • May 7, 2020
Multiscale modeling of polymer composites

In this webinar, individual simulations at the quantum and atomistic level will be discussed as well as connection between the two.

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
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

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.