- Publication
- Sep 22, 2023
Molecular mechanisms involved in the chemical instability of ONC201 and methods to counter Its degradation in solution
Annereau, et al. pharmaceutics, 2023, 15(10), 2371
- Publication
- Sep 20, 2023
Improvement of electrolytes for aluminum ion batteries: A molecular dynamics study
Kosar, et al. J. Chem. Phys., 2023, 159, 144503
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- Sep 19, 2023
Thiazoline Carbene−Au(I)−Amide complexes exhibiting dimer electroluminescence
Ruduss, et al. Journal of Luminescence, 2023, 264, 120197
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- Sep 15, 2023
Investigation of luminescent and liquid crystalline properties of the supramolecular hydrogen bonded complexes formed from non-mesogenic pyridine derivatives and lauric acid
Devadiga, et al. Journal of Molecular Liquids, 2023, 386, 122515
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- Sep 11, 2023
Early cure analysis to inform direct ink writing of HTPB Polyurethane: Insights from spectroscopy, rheology, and molecular simulations
Strutton, et al. ACS Appl. Polym. Mater., 2023, 5(10), 8693–8703
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- Sep 7, 2023
Predicting Emission in Substituted N-Alkyl Carbazoles to Create New Mechanoluminescent Molecules
Malme, et al. Chemistry Select, 2023, 8(34), e202300508
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- Sep 6, 2023
Drug aggregation of sparingly-soluble ionizable drugs: Molecular dynamics simulations of Papaverine and Prostaglandin F2α
Skrdla, et al. Mol Pharmaceutics, 2023, 20(10), 5135–5147
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- Sep 6, 2023
Drug aggregation of sparingly-soluble ionizable drugs: Molecular dynamics simulations of Papaverine and Prostaglandin F2α
Skrdla, et al. 20(10), 2023, Mol Pharmaceutics, 5135–5147
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- Sep 1, 2023
Highly efficient organic light emitting diodes fabricated by solution process with new hole transport materials cross-linked at 120 °C
Le, et al. Chemical Engineering Journal, 2023, 471, 144540
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- Sep 1, 2023
Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach
Zeng, et al. Food Research International, 2023, 171, 113063
- Publication
- Aug 30, 2023
Formation of a Disulfide Bridge on the Resin during Solid-Phase Synthesis of Terlipressin: Influence of the Boc-Protected and Free N-Terminal Amino Group
Avdeev, et al. Organic Process Research & Development, 2023, 27(9), 1624–1630
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- Apr 16, 2025
Accelerating OLED innovation with multi-scale, multi-physics simulations
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- 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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High-performance materials discovery: A decade of cloud-enabled breakthroughs
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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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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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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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