- Publication
- Jan 16, 2023
A molecular dynamics (MD) simulation of the solubility behaviours of cellulose in aqueous cuprammonium hydroxide solution
Lamiae. Bourassi, et al. Materials Today: Proceedings, 2022, 72(7), 3882-3889
- Publication
- Jan 6, 2023
Tuning Nitrogen-Doped Carbon Electrodes via Synthesis Temperature Adjustment to Improve Sodium-and Lithium-Ion Storage
Yuliya V. Fedoseeva, et al. Batteries, 2023, 9(1), 45
- Publication
- Jan 6, 2023
Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization
Panhang Liu, et al. Foods, 2023, 12(2), 272
- Publication
- Jan 5, 2023
Development of Scalable and Generalizable Machine Learned Force Field for Polymers
Shaswat Mohanty, et al. ChemRxiv, 2023, Pre-print
- Publication
- Jan 3, 2023
Surfactant-Impregnated MOF-Coated Fabric for Antimicrobial Applications
Gregory R. Schwenk, et al. ACS Applied Bio Materials, 2023, 6(1), 238-245
- Publication
- Jan 2, 2023
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and the study of the effect of the quinoxalinone core in the –electron bridge on the linear and nonlinear optical properties
Liliya N. Islamova, et al. Organic Chemistry, 2023, Pre-print, 1-12
- Publication
- Jan 2, 2023
Whole-cell Mediated Carboxylation of 2-Furoic Acid Towards the Production of Renewable Platform Chemicals and Biomaterials
Ximena Lopez-Lorenzo, et al. ChemCatChem, 2023, 1-8
- Publication
- Jan 1, 2023
Novel pyrimidine-piperazine hybrids as potential antimicrobial agents:in-vitro antimicrobial and in-silico studies
Rejinthala, et al. Results in Chemistry, 2023, 5, 100951
- Publication
- Jan 1, 2023
Pyrene-based chalcones as functional materials for organic electronics application
Sneha Kagatikar, et al. Materials Chemistry and Physics, 2023, 293, 126839
- Publication
- Jan 1, 2023
Pyrene-based chalcones as functional materials for organic electronics application
Sneha Kagatikar, et al. Materials Chemistry and Physics, 2022, 293, 126839
- Publication
- Dec 27, 2022
Light emission mechanism in dimers of carbene–metal–amide complexes
Ruduss, et al. Physical Chemistry Chemical Physics, 2023, 4
- Publication
- Dec 27, 2022
Light emission mechanism in dimers of carbene-metal-amide complexes
Armands Ruduss, et al. Physical Chemistry Chemical Physics, 2023, 25(4), 3220-3231
Webinars
Webinar
Materials Science
- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
Join us to explore how integrated digital workflows drive the design of next-generation, high-performance OLEDs.
Webinar
Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
Webinar
Materials Science
- Feb 26, 2025
High-performance materials discovery: A decade of cloud-enabled breakthroughs
This talk will showcase how Schrödinger’s integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications.
Documentation
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Materials Science Panel Explorer
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Materials Science
Materials Science Documentation
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Materials Science
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.
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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.
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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
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Materials Science
Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science 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.
Video
Materials Science
Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
Publications
- 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, 2210
- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
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Materials Science
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Materials Science
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Materials Science
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Materials Science
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Materials Science
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Materials Science
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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.
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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.
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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.
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