- Publication
- Nov 19, 2024
Exploring Molecules with Low Viscosity: Using Physics-Based Simulations and De Novo Design by Applying Reinforcement Learning
Matsuzawa, et al. Chemistry of Materials, 2024, 36(23), 11706-11716- Publication
- Nov 4, 2024
Designing the Next Generation of Polymers with Machine Learning and Physics-Based Models
Chew, et al. Machine Learning: Science and Technology, 2024, 5, 045031- Publication
- Nov 1, 2024
Designer Fluorescent Redoxmer Self-Reports Side Reactions in Nonaqueous Redox Flow Batteries
Robertson, et al. Batteries & Supercaps, 2024- Publication
- Oct 29, 2024
Photooxygenation reactions under flow conditions: An experimental and in-silico study
Moroni, et al. Organic Chemistry, 2024, Preprint- Publication
- Oct 28, 2024
Modelling of Prednisolone Drug Encapsulation in Poly Lactic-co-Glycolic Acid Polymer Carrier Using Molecular Dynamics Simulations
Acharya, et al. Journal of Pharmaceutical Innocation, 2024, 19(70)- Publication
- Oct 24, 2024
Low pKa Phosphido-Boranes Capture Carbon Dioxide with Exceptional Strength: DFT Predictions Followed by Experimental Validation
Riasati, et al. The Journal of Physical Chemistry Letters, 2024, 15(43), 10909-10917- Publication
- Oct 23, 2024
Cu-TiO2/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification
Armaković, et al. Catalysts, 2024, 14(11), 746- Publication
- Oct 18, 2024
Steviol rebaudiosides bind to four different sites of the human sweet taste receptor (T1R2/T1R3) complex explaining confusing experiments
Hao, et al. Communications Chemistry, 2024, 7(236)- Publication
- Oct 16, 2024
A machine learning approach for in silico prediction of the photovoltaic properties of perovskite solar cells based on dopant-free hole-transport materials
Abdellah, et al. New Journal of Chemistry, 2024, 44- Publication
- Oct 2, 2024
Development of Glecaprevir: Conformations, Crystal Structures, and Efficient Solid–Solid Conversion for a Highly Polymorphic Macrocyclic Drug
Chen, et al. Crystal Growth & Design, 2024, 24(2), 8270-8284- Publication
- Oct 2, 2024
Predicting the Release Mechanism of Amorphous Solid Dispersions: A Combination of Thermodynamic Modeling and In Silico Molecular Simulation
Walter, et al. Pharmaceutics, 2024, 16(10), 1292- Publication
- Sep 27, 2024
Chemical Nature and Control of High-k Dielectric/III-V Interfaces
Cabrera, et al. ECS Transactions, 2015, 66(6), 29164Case Studies
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Building Small Molecules in MS Maestro
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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.
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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, 2024Quick Reference Sheets
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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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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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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.
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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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