- 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
- Jan 3, 2024
Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Hansen, et al. ACS Catalysis, 2024, 14(2), 812-826- 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 13, 2024
Understanding of complex spin up-conversion processes in charge-transfer-type organic molecules
Kim, et al. Nature Communications, 2024, 15, 2267- Publication
- Dec 26, 2023
Tuning the Mobility of Indacenodithiophene-Based Conjugated Polymers via Coplanar Backbone Engineering
Ji, et al. Chemistry of Materials, 2024, 36(1), 256-265- 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
- Jan 25, 2024
Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes
Kubaib, et al. Quantum Chemistry, 2024, 124(3), e27330- Publication
- Mar 29, 2024
Calculating Apparent pKa Values of Ionizable Lipids in Lipid Nanoparticles
Hamilton, et al. Biological and Medicinal Chemistry, 2024, 2, Preprint- Publication
- Aug 15, 2024
Coarse-Grained Simulation of mRNA-Loaded Lipid Nanoparticle Self-Assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21(9), 4747–4753- Publication
- Jul 8, 2024
Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolytes
Jie, et al. Nature Energy, 2024, 9, 987-998- 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
- Aug 5, 2024
Computational and Machine Learning-Assisted Discovery and Experimental Validation of Conjugated Sulfonamide Cathodes for Lithium-Ion Batteries
Zhou, et al. Advanced Energy Materials, 2024, 2401658Case Studies
Case Study
Materials Science
Case Study
Materials Science
Case Study
Materials Science
Events
Event
Materials Science
Event
Life Science
- Nov 20th-22nd, 2024
Japan Medicinal Chemistry Symposium
【ポスター討論】In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury | 【ランチョンセミナー】 The Predict-First Paradigm: How Digital Chemistry is Shaping the Future of Drug Discovery
Event
Materials Science
- Dec 1st-6th, 2024
MRS Fall 2024
Schrödinger is excited to be participating in the MRS Fall 2024 conference taking place on December 1st – 6th in Boston, Massachusetts.
Product Videos
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.
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.
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
- 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
- Jul 15, 2024
Synthesis, computational studies and evaluation of benzisoxazole tethered 1,2,4-triazoles as anticancer and antimicrobial agents
Dwarakanath, et al. Journal of Molecular Structure, 2024, 1308, 138070- Publication
- Aug 1, 2024
Conformers influence on UV-absorbance of avobenzone
Sahoo, et al. Journal of Photochemistry and Photobiology A: Chemistry, 2024, 453, 115671Quick Reference Sheets
Tutorials
- 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.
- 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.
- 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
- Nov 12, 2024
Purposeful simulation: Maximising impact in surface chemistry modelling
Schrödinger is excited to be hosting a webinar in collaboration with Chemistry World on November 12th at 8:00 AM EDT.
Webinar
Life Science
Materials Science
- Nov 6, 2024
Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
Webinar
Life Science
Materials Science
- Nov 6, 2024
Modeling lipid nanoparticles: Self-assembly and apparent pKa calculation
In this webinar, we will introduce Schrödinger’s coarse-grained simulation technology that can simulate the formation of LNP structures from a random mixture.
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
Blog
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
Online certification courses
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.
Free learning resources
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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