- Publication
- Apr 21, 2022
A Computer Simulation Study of Thermal and Mechanical Properties of Poly(Ionic Liquid)s
Youngseon Shim, et al. Membranes, 2022, 12(5)
- Publication
- Apr 21, 2022
The influence of axial fluorination of SubPc on the photoresponse performances of small-molecule organic photodiodes
Feifei Fang, et al. Journal of Materials Chemistry C, 2022, 40
- Publication
- Apr 4, 2022
Rational understanding of substituent effects on multi carbazole thermally activated delayed fluorescence emitters
Jingwan Kim, et al. Journal of Materials Chemistry C, 2021, 10(18), 7304-7310
- Publication
- Apr 1, 2022
A computational study of polydimethylsiloxane derivatives as a semi-permeable membrane for in-field identification of naphthenic acids in water using portable mass spectrometry
Stevan Armakovi’, et al. Journal of Molecular Liquids, 2022, 351
- Publication
- Apr 1, 2022
An easy to make Hg(II) complex as a selective and sensitive fluorescent turn-on chemosensor for iodide in an aqueous solution based on metal ion displacement mechanism
K. Satheeshkumar, et al. Inorganic Chemistry Communications, 2022, 138
- Publication
- Mar 31, 2022
Cibalackrot Dendrimers for Hyperfluorescent Organic Light-Emitting Diodes
Nicholle R. Wallwork, et al. Macro Molecular, 2021, 43(16)
- Publication
- Mar 25, 2022
Synthesis of indenocarbazole-based efficient deep-blue fluorescent emitter with a narrow emission band
Eun Young Park, et al. Journal of Industrial and Engineering Chemistry, 2022, 107, 313-319
- Publication
- Mar 22, 2022
Toward a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries
Evan Walter Clark Spotte-Smith, et al. ACS Energy Letters, 2022, 7(4), 1446-1453
- Publication
- Mar 17, 2022
A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties
Rebecca T. Haber, et al. Polymers, 2022, 14(6), 1219
- Publication
- Mar 15, 2022
Deep blue diboron embedded multi-resonance thermally activated delayed fluorescence emitters for narrowband organic light emitting diodes
Kenkera Rayappa Naveen, et al. Chemical Engineering Journal, 2022, 432
- Publication
- Mar 4, 2022
Understanding the Effect of Functionalization on Loading Capacity and Release of Drug from Mesoporous Silica Nanoparticles: A Computationally Driven Study
Reema Narayan, et al. ACS Omega, 2022, 7(10), 8229-8245
- Publication
- Mar 1, 2022
A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight
Mingyun Kang, et al. Advanced Materials, 2022, 34(17), 2200526
Events
Event
Life Science
- Sep 6th-10th, 2026
EFMC Medicinal Chemistry 2026
Schrödinger is excited to be participating in the EFMC Medicinal Chemistry 2026 conference taking place on September 6th – 10th in Basel, Switzerland.
Webinar
Life Science
- Sep 10, 2026
Is structure-based drug design and toxicology ready for ion channels and transporters?
In this webinar, we will answer this question by presenting the results of a large scale study of potency prediction for seven clinically relevant ion channels and two transporters.
Event
Life Science
- Sep 13th-16th, 2026
30th National Meeting on Medicinal Chemistry 2026
Schrödinger is excited to be participating in the 30th National Meeting on Medicinal Chemistry 2026 conference taking place on September 13th – 16th in Messina, Italy.
Webinars
Webinar
Materials Science
- Jul 23, 2026
Accelerating sustainable chemical innovation with physics-powered AI and predictive modeling
Join us for a webinar with Innovation Research Interchange and learn how the Fast-Moving Consumer Goods (FMCG) sector is currently navigating a significant transition driven by a global consumer shift toward “clean label” products and high-transparency ingredient lists.
Webinar
Materials Science
- Jun 3, 2026
A predictive modeling platform for studying degradation, reactivity, and catalysis of small molecule active pharmaceutical ingredients recording
In this webinar, we present recent advances in automated, end-to-end solutions for studying degradation, reactivity, and catalysis of active pharmaceutical ingredients (APIs).
Webinar
Materials Science
- May 13, 2026
Integrating AI and Machine Learning to Accelerate Composite Resin Formulation
Schrödinger is excited to be hosting a webinar in collaboration with Composites World, taking place on May 13th at 11:00AM EDT.
Documentation
- Documentation
Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
- Documentation
Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
- Documentation
Membrane Analysis Viewer Panel
View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
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.
Training Videos
Video
Materials Science
Getting Going with MS Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Launching, Saving and Importing – Getting Going with MS Maestro
Learn Launching, Saving and Importing in the Getting Going with Materials Science (MS) Maestro Video Series.
Video
Materials Science
Navigating the Graphical User Interface – Getting Going with MS Maestro
Learn how to navigate the Graphical User Interface in the Getting Going with Materials Science (MS) Maestro Video Series.
Publications
- Publication
- Jun 3, 2026
Data-Driven Design of Organic Semiconductors Exhibiting Low Reorganization Energy via Hierarchical Variational Autoencoders, Gaussian Mixture Regression, and Bayesian Optimization
Nakanishi, et al. Journal of Chemical Information and Modeling, 2026, 66(12), 7034–7045
- Publication
- May 27, 2026
Digital Discovery of Large-Scale Optoelectronic Materials via MPNICE Machine-Learning Force Fields
Abroshan, et al. Physical Chemistry Chemical Physics, 2026, 28(24), 14764–14774
- Publication
- Apr 23, 2026
Multiobjective Design of Electrolyte Solvents via Physics-Based Modeling and Reinforcement Learning
Afzal, et al. ACS Applied Engineering Materials, 2026, 4(5), 2140–2150
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
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Coarse-Grained Backmapping
Get an overview of the Coarse-Grained Backmapping panel.
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