- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024- Publication
- Dec 4, 2024
Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
Buecker, et al. Food Chemistry, 2024, 466, 141834- Publication
- Dec 3, 2024
Catalytic Intermolecular Asymmetric [2π + 2σ] Cycloadditions of Bicyclo[1.1.0]butanes: Practical Synthesis of Enantioenriched Highly Substituted Bicyclo[2.1.1]hexanes
Li, et al. Journal of the American Chemical Society, 2024- Publication
- Dec 2, 2024
Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach
Sindhu, et al. Scientific Reports, 2024, 14, 29905- Publication
- Dec 1, 2024
Improving color and digestion resistibility of 3D-printed ready-to-eat starch gels using anthocyanins
Huang, et al. LWT, 2024, 213, 116990- Publication
- Dec 1, 2024
Molecular insights into the structure forming properties of zein and a rheological comparison with hordein
Devnani, et al. Future Foods, 2024, 10, 100503- Publication
- Nov 30, 2024
Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis
Hassan, et al. Pharmaceuticals, 2024, 17(12)- Publication
- Nov 25, 2024
Predicting Drug-Polymer Compatibility in Amorphous Solid Dispersions by MD Simulation: On the Trap of Solvation Free Energie
Higginbotham, et al. Molecular Pharmaceutics, 2024- Publication
- Nov 22, 2024
Investigation of the atomic layer etching mechanism for Al2O3 using hexafluoroacetylacetone and H2 plasma
Chittock, et al. Journal of Material Chemistry, 2024- Publication
- Nov 19, 2024
Olefination with sulfonyl halides and esters:Mechanistic DFT and experimental studies, andcomparison with reactivity of phosphonates
Basak, et al. Elements, 2024- 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
Tan, et al. Nature Communications, 2024, 15, 6354Case Studies
Case Study
Materials Science
Case Study
Materials Science
Case Study
Materials Science
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Materials Science
- Jan 29th-31st, 2025
【1月29日(水)～31日(金)】nano tech 2025 出展
展示ブースでは、セミナー開催のほか、先進の技術について専門技術者が解説し、お客様からのご質問にお答えします。 小間番号：4M-10 出展ゾーン：材料：Materialゾーン
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Life Science
- Feb 5, 2025
Next-generation protein engineering with physics: Predicting affinity, stability, selectivity, and pH-dependent binding
In this webinar, we will introduce Schrödinger’s FEP+ Residue Scan, a next-generation tool that achieves approximately 15x speedup compared to traditional Protein FEP methods, without significant loss of accuracy.
Event
Materials Science
- Feb 9th-13th, 2025
The 29th Biennial ORCS Meeting
Schrödinger is excited to be participating in The 29th Biennial ORCS Meeting taking place on February 9th – 13th in Myrtle Beach, South Carolina.
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Video
Materials Science
- Aug 15, 2023
Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
- Nov 20, 2023
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
- Nov 20, 2023
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
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024- Publication
- Dec 4, 2024
Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
Buecker, et al. Food Chemistry, 2024, 466, 141834- Publication
- Dec 3, 2024
Catalytic Intermolecular Asymmetric [2π + 2σ] Cycloadditions of Bicyclo[1.1.0]butanes: Practical Synthesis of Enantioenriched Highly Substituted Bicyclo[2.1.1]hexanes
Li, et al. Journal of the American Chemical Society, 2024Quick Reference Sheets
Tutorials
- Tutorial
- May 2, 2024
Modeling Receptor Binding in an Olfactory Protein
Learn how to prepare structures for docking and create a protein mutation by modeling an olfactory receptor.
- Tutorial
- Jan 30, 2024
Nanoreactor
Learn to leverage the nanoreactor tool to explore chemical compound and reaction space without any prior knowledge of the reaction products.
- Tutorial
- Jan 30, 2024
Building a Coarse-Grained Skin Model using Martini Force Field
Build a coarse-grained model of a hydrated skin bilayer with Martini force field parameters using two different methods
Webinars
Webinar
Materials Science
- Feb 19, 2025
Virtual testing of personal care and cosmetics formulations using digital chemistry methods
ケーススタディを通じて、計算化学が製品開発、容器設計、製品使用時の解析にどのように役立つかを示します。
Webinar
Materials Science
- Nov 12, 2024
Purposeful simulation: Maximising impact in surface chemistry modelling
In this webinar, learn about a variety of atomistic models of surfaces and gain perspective on the underlying rationale, benefits and limitations of each.
Webinar
Life Science
Materials Science
- Nov 6, 2024
Computationally-Guided Drug Formulation Webinar Series
In this webinar series, we explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
- Jul 12, 2024
From Molecules to Optics
In this white paper, we demonstrate the synergistic application of Schrödinger and Ansys predictive technologies to accelerate characterization, design and optimization of high-performing OLED materials and devices using a multi-scale multi-physics simulation approach.
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.
Training & Resources
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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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