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  • 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, 115671
  • Publication
  • Jan 1, 2024
Self-Assembled Tamoxifen-Selective Fluorescent Nanomaterials Driven by Molecular Structural Similarity
Park, et al. ACS Applied Materials & Interfaces, 2024, 16(5), 5462–5473
  • Publication
  • Aug 1, 2024
Conformers influence on UV-absorbance of avobenzone
Sahoo, et al. Journal of Photochemistry and Photobiology A: Chemistry, 2024, 453, 115671
  • Publication
  • Feb 22, 2024
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method
Cao, et al. The Journal of Chemical Physics, 2024, 160(8), 84-106
  • Publication
  • Mar 14, 2024
Advancing Material Property Prediction: Using Physics-Informed Machine Learning Models for Viscosity
Chew, et al. Journal of Cheminformatics, 2024, 16
  • Publication
  • Jun 27, 2024
Structure of methylaluminoxane (MAO): Extractable [Al(CH3)2]+ for precatalyst activation
Luo, et al. Organometallics, 2024, 384(6703), 1424-1428

Case Studies

Events

Purposeful simulation: Maximising impact in surface chemistry modelling 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.

Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第14回 Webinar Life Science
  • Nov 19, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第14回

Advancements in machine learning enhanced in silico design: Impact on a pipeline of drug discovery programs

Water matters: Enhancing early drug discovery with insights from water energetics Webinar Life Science
  • Nov 20, 2024
Water matters: Enhancing early drug discovery with insights from water energetics

This webinar will discuss the impact of two technologies that leverage explicit water energetics in the binding pocket to enhance drug design—WaterMap and Glide WS.

Publications

  • 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, 115671

Webinars

Purposeful simulation: Maximising impact in surface chemistry modelling 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.

Computationally-Guided Drug Formulation Webinar Series 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.

Modeling lipid nanoparticles: Self-assembly and apparent pKa calculation 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

Materials Science Informatics White Paper Materials Science
The importance of human know-how in AI execution for R&D White Paper Materials Science
Organic Electronics 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

How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients 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
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
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.