- 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.
- 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.
- 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.
- 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.
- 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
- 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.
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
- 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.
- 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.
- 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
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
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
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
- 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.
- 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.
- 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
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.