- Publication
- May 26, 2023
Chemical reaction networks explain gas evolution mechanisms in Mg-Ion batteries
Spotte-Smith, et al. J. Am. Chem. Soc., 2023, 145(22), 12181–12192
- Publication
- May 23, 2023
Computational formulation study of insulin on biodegradable polymers
Devaraji, et al. RSV Adv, 2023, 13, 20282-20297
- Publication
- May 17, 2023
Whole-cell mediated carboxylation of 2-Furoic Acid towards the production of renewable platform chemicals and biomaterials
Lopez-Lorenzo, et al. ChemCatChem, 2023, e202201482
- Publication
- May 16, 2023
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and thestudy of the effect of the quinoxalinone core in the pi-electron bridge on thelinear and nonlinear optical properties
Islamova, et al. Open Access Journal for Organic Chemistry, 2023, 4
- Publication
- May 14, 2023
Steric Rooted Multi-Resonant Thermally Activated Delayed Fluorescent Emitters for Pure Blue Organic Light Emitting Diodes with Ultralow Efficiency Roll-Off
Ravindran, et al. Advanced Functional Materials, 2023, 33(35), 2213461
- Publication
- May 11, 2023
Organic and hybrid diode features of an n-Type 1,8-Naphthalimide derivative
Kagatikar, et al. Journal of Electronic Materials, 2023, 52, 5401-5411
- Publication
- May 10, 2023
Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries
Stevenson, et al. Open Review, 2023
- Publication
- May 9, 2023
Design, synthesis, and molecular modeling of new and safe azole oxime esters with promising antifungal activity
Yurtoğlu, et al. ChemistrySelect, 2023, 8(18)
- Publication
- May 8, 2023
Rhodium-Catalyzed Alkenylation of Arenes with Multi-Substituted Olefins: Comparison of Selectivity and Reaction Rate as a Function of Olefin Identity
Bennett, et al. Organometallics, 2023, 42(10), 908-920
- Publication
- May 2, 2023
A design strategy of exciton blocking materials using simulations and the analysis of device properties
Jung, et al. Journal of Materials Chemistry C, 2023, 11(21), 7030-7038
- Publication
- Apr 24, 2023
Partial Oxidation of Methane Enabled by Decatungstate Photocatalysis Coupled to Free Radical Chemistry
Musgrave, et al. ACS Catalysis, 2023, 13(9), 6382-6395
- Publication
- Apr 17, 2023
Virtual screening of organic quinones as cathode materials for sodium-ion batteries
Zhou, et al. Energy Advances, 2023, 2(6), 820-828
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