- 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 5, 2023
Effect of artificial sweetener saccharin on lysozyme aggregation: A combined spectroscopic and in silico approach
Rushali Dudure, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 290, 1386-1425
- Publication
- Apr 4, 2023
Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance
Fu, et al. Nature Communications, 2023, 14, 1870
- Publication
- Apr 4, 2023
Hop bitterness in beer evaluated by computational analysis
Paredes-Ramos, et al. Journal of the Institute of Brewing, 2023, 129(2)
- Publication
- Apr 4, 2023
Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating keratin-associated protein 5-1
Sanders, et al. Langmuir, 2023, 39(15), 5263–5274
- Publication
- Apr 1, 2023
In Vitro and In Silico Studies of Antimicrobial, and Antioxidant Activities of Chemically Characterized Essential Oil of Artemisia flahaultii L. (Asteraceae)
Chebbac, et al. Life, 2023, 13, 779
- Publication
- Mar 30, 2023
Effect of organic molecular volume on organic photodiodes
Choi, et al. Advanced Optical Materials, 2023, 11(12), 2300087
- Publication
- Mar 29, 2023
Directed Evolution to Reverse Epoxide Hydrolase Enantioselectivity for meso-3,4-Epoxytetrahydrofuran
Hiraga, et al. Catalysts in Industry, 2023, 15(12), e202300238
- Publication
- Mar 29, 2023
Toward a combined molecular dynamics and quantum mechanical approach to understanding solvent effects on chemical processes in the pharmaceutical industry: The case of a Lewis acid-mediated SNAr reaction
Tanoury, et al. Org. Process Res. Dev., 2023, 27(4), 742–754
- Publication
- Mar 24, 2023
The design of push-pull substituted coronene molecules for optoelectronic applications
Demir, et al. Materials Chemistry and Physics, 2023, 301, 127631
- Publication
- Mar 20, 2023
Computational prodrug design methodology for liposome formulability enhancement of small-molecule APIs
Balouch, et al. Mol. Pharmaceutics, 2023, 20(4), 2119–2127
- Publication
- Mar 15, 2023
Structural basis of odorant recognition by a human odorant receptor
Billesbølle, et al. Nature, 2023, 615, 742–749
Webinars
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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.
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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.
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- 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.
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Materials Science Documentation
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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.
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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.
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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.
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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
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- 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
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- 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
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- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
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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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