- Publication
- Oct 16, 2017
Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative
Menon, et al. J. Molec. Struct., 2017, 1155, 184-195
- Publication
- Oct 9, 2017
Synthesis, characterization and computational study of the newly synthesized sulfonamide molecule
Potla, et al. J. Molec. Struct., 2017, 1153, 212-229
- Publication
- Oct 5, 2017
Unraveling the Orientation of Phosphors Doped in Organic Semiconducting Layers
Moon, et al. Nature Communications, 2017, 8, 791
- Publication
- Sep 29, 2017
Multifaceted Peptide Assisted One-Pot Synthesis of Gold Nanoparticles for Plectin-1 Targeted Gemcitabine Delivery in Pancreatic Cancer
Krishnendu, et al. Nanoscale, 2017, 9, 15622-15634
- Publication
- Sep 28, 2017
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
Jacobson, et al. J. Chem. Theory Comput., 2017, 13 (11), 5780-5797
- Publication
- Sep 25, 2017
H-Mediated Magnetic Interactions between Layers in a 2D MnII-Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations
Gillon, et al. Eur. J. Inorg. Chem., 2018, 3-4, 278-288
- Publication
- Sep 21, 2017
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure
Dagan-Wiener, et al. Scientific Reports, 2017, 7(12074), 12074
- Publication
- Mar 16, 2017
Compound for organic electric element, organic electric element using same and electronic device thereof
DUK SAN NEOLUX CO., et al. Google Patents, 2022
- Publication
- Dec 4, 2016
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
An, et al. Physical Review Letters, 2014, 113
- Publication
- Nov 10, 2016
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, et al. J. Chem. Theory Comput., 2016, 12 (12), 6001-6019
- Publication
- Nov 1, 2016
Investigation of Boron Modified Graphene Nanostructures; Optoelectronic Properties of Graphene Nanoparticles and Transport Properties of Graphene Nanosheets
Armakovi’, et al. Journal of Physics and Chemistry of Solids, 2016, 98, 156
- Publication
- Oct 16, 2016
Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations
Armakovi’, et al. Journal of Molecular Liquids, 2016, 222, 796
Events
Event
Materials Science
- Jun 18, 2026
CPHI & PMEC China 2026
Schrödinger is excited to be participating in the CPHI & PMEC China conference taking place on June 16th – 18th in Shanghai, China.
Event
Life Science
- Jun 22nd-25th, 2026
BIO International Convention 2026
Schrödinger is excited to be participating in the BIO International Convention 2026 conference taking place on June 22nd – 25th in San Diego, California.
Event
Life Science
- Jun 22nd-23rd, 2026
Milano Workshop: Physics-Based and AI methods in drug discovery
Event co-organized by University of Milan (Departments of Pharmaceutical Sciences, Pharmacological and Biomolecular sciences, and Chemistry) and Schrödinger (sponsor of the event).
Webinars
Webinar
Materials Science
- Jun 23, 2026
Composite resin formulation with AI and machine learning in action
This webinar with demos will demonstrate how integrating ML with molecular simulation enables faster, more informed development of next-generation resin formulations.
Webinar
Materials Science
- Jun 25, 2026
Formulation machine learning and optimization for accelerated materials discovery
Join our upcoming webinar to learn how your R&D team can leverage automated data driven solutions to guide the design of versatile chemical solutions.
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).
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
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
- Publication
- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 3, 2026
Material Property Simulation for Advanced Packaging
Li, et al. Journal of Electronic Materials, 2026, 55, 1664–1673
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
Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
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