- Publication
- May 9, 2024
Microbial Biofilm Inhibition Using Magnetic Cross-Linked Polyphenol Oxidase Aggregates
Noori, et al. ACS Applied Bio Materials, 2024, 7(5), 3164-3178- Publication
- Feb 1, 2024
Stabilization of myoglobin from different species (produced by cellular agriculture) using food-grade natural and synthetic antioxidants
Chung, et al. Food Res Int, 2024, 178, 113965- Publication
- Jun 7, 2024
Nanoscale analysis of plastic contaminants migration in packaging materials and potential leaching into model food systems
Mileo, et al. Langmuir, 2024, 40(24), 12475-12487- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 2, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, et al. The Journal of Chemical Physics, 2024, 161(5), 052502- Publication
- Jul 18, 2024
Leveraging High-throughput Molecular Simulations and Machine Learning for Formulation Design
Chew, et al. Preprint, 2024, 1- Publication
- Mar 14, 2024
Advancing material property prediction: using physics-informed machine learning models for viscosity
Chew, et al. Journal of Cheminformatics, 2024, 16(31)- Publication
- Dec 17, 2023
Understanding the binding interaction mechanism of i-motif with fluorophores: A biophysical approach
Ibrahim, et al. Chemical Physics Impact, 2023, 7, 100370- Publication
- Nov 2, 2023
Chiral Sensing of Tryptophan Enantiomers Based on the Enzyme Mimics of β-Cyclodextrin-Modified Sulfur Quantum Dots
Jiang, et al. ACS Sensors, 2023, 8(11), 4264–4271- Publication
- Oct 9, 2023
Understanding the Effect of the Oil-to-Surfactant Ratio on Eugenol Oil-in-Water Nanoemulsions Using Experimental and Molecular Dynamics Investigations
Debraj, et al. Industrial & Engineering Chemistry Research, 2023, 62(41), 16766–16776- Publication
- Dec 11, 2023
Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Socha, et al. Inorganic Chemistry Communications, 2023, 158, 111540- Publication
- Sep 29, 2023
Linking Redox Characteristics to Dissolved Organic Matter Derived from Different Biowaste Composts: A Theoretical Modeling Approach Based on FT–ICR MS Analysis
Zhao, et al. Environmental Science & Technology, 2023, 57(40), 15076–15086Case Studies
Case Study
Materials Science
Case Study
Materials Science
Case Study
Materials Science
Events
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.
Event
Life Science
- Dec 4th-5th, 2024
Schrödinger Maestro Workshop
This year’s workshop focuses on small molecule drug discovery and drug formulation with Schrödinger Maestro software suite.
Event
Materials Science
- Dec 9th-12th, 2024
AABC 2024
Schrödinger is excited to be participating in the 2024 Advanced Automotive Battery Conference taking place on December 9th – 12th in Las Vegas, Nevada.
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.
Other Resources