- Publication
- Jun 27, 2024
Structure of methylaluminoxane (MAO): Extractable [Al(CH3)2]+ for precatalyst activation
Luo, et al. Organometallics, 2024, 384(6703), 1424-1428
- Publication
- Jun 20, 2024
Complexation mechanisms of aqueous amylose: Molecular dynamics study using 3-pentadecylphenol
Skrdla PJ, et al. Molecular Pharmaceutics, 2024, 21, 7, 3540–3552
- Publication
- Jun 7, 2024
Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems
Mileo, et al. Langmuir, 2024, 40(24), 12475-12487
- Publication
- May 15, 2024
Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation
Mol, et al. Journal of Molecular Structure, 2024, 1304, 137591
- Publication
- May 9, 2024
Microbial Biofilm Inhibition Using Magnetic Cross-Linked Polyphenol Oxidase Aggregates
Noori, et al. ACS Applied Bio Materials, 2024, 7(5), 3164-3178
- Publication
- May 3, 2024
Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies
Shanthakumar, et al. ACS Omega, 2024, 9(19), 20753-20772
- Publication
- May 1, 2024
Unraveling the mechanisms underlying lignin and xylan dissolution in recyclable biphasic catalytic systems
Xie, et al. Fuel, 2024, 363, 130890
- Publication
- Apr 6, 2024
Modified t-butyl in tetradentate platinum (II) complexes enables exceptional lifetime for blue-phosphorescent organic light-emitting diodes
Jung, et al. Nature Communications, 2024, 14, 2977
- Publication
- Mar 15, 2024
Machine learning for data-driven design of high-safety lithium metal anode
Zhang, et al. STAR Protocols, 2024, 5(1), 102834
- Publication
- Mar 14, 2024
Advancing material property prediction: using physics-informed machine learning models for viscosity
Chew, et al. Journal of Cheminformatics, 2024, 16(31)
- Publication
- Mar 13, 2024
Understanding of complex spin up-conversion processes in charge-transfer-type organic molecules
Kim, et al. Nature Communications, 2024, 15, 2267
- Publication
- Feb 22, 2024
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method
Cao, et al. The Journal of Chemical Physics, 2024, 160(8), 84-106
Events
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Life Science
- Feb 18, 2026
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22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
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Life Science
- Feb 19, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
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Materials Science
- Feb 25th-26th, 2026
InventU Sustainable Future Congress 2026
Schrödinger is excited to be participating in the InventU Sustainable Future Congress conference taking place on February 25th – 26th in Amsterdam, Netherlands.
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Materials Science
- Feb 10, 2026
Physics-driven ML to accelerate the design of layered multicomponent electronic devices
Schrödinger has developed a machine learning (ML) framework that enables users to predict key performance metrics of multilayered electronic devices from simple, intuitive descriptions of their architecture and operating conditions.
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Materials Science
- Nov 18, 2025
Digital forum on atomic layer deposition: Bridging theory and experiment to design a process for silicon carbonitride
Join us as we discuss how effectively theory and experiment are working together to solve the R&D challenges facing high-tech industries.
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Materials Science
- Oct 2, 2025
Accelerating product development with computational materials engineering
Learn how Ansys and Schrödinger are transforming product development with Integrated Computational Materials Engineering (ICME) to accelerate material discovery and innovation.
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Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
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Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
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View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
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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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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.
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Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
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Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
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Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
Publications
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- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
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- 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 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
Case Studies
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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.
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Life Science
Materials Science
Case Study
Materials Science
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Materials Science
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Materials Science
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Materials Science
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Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
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Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
Latest insights from Extrapolations blog
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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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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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