- Publication
- Dec 10, 2023
Investigation of drug-polymer miscibility and design of ternary solid dispersions for oral bioavailability enhancement by Hot Melt Extrusion
Pisay, et al. Journal of Drug Delivery Science and Technology, 2023, 90, 105107
- Publication
- Dec 4, 2023
Dimeric cyanopyridine with methylenebis(oxy)-based linker: A tactic to luminescent molecules exhibiting room temperature liquid crystalline property
Devadiga, et al. Dyes and Pigments, 2023, 220, 111695
- Publication
- Dec 1, 2023
Physics-based molecular modeling of biosurfactants
Coscia, et al. Current Opinion in Colloid & Interface Science , 2023, 68, 101760
- Publication
- Nov 20, 2023
Towards the 4 V-class n-type organic lithium-ion positive electrode materials: the case of conjugated triflimides and cyanamides
Guo, et al. Energy & Environmental Science, 2023, 17(1), 173-182
- Publication
- Nov 6, 2023
Benzanthrone sulfides: Synthesis, solvatochromism characterization and analysis of experimental photophysical parameters and theoretical calculations
Maleckis, et al. Dyes and Pigments, 2023, 219, 111599
- Publication
- Nov 5, 2023
Deciphering the structure-property relationship and antioxidant mechanisms of Trehalose – An in-silico approach
Durga Prasad, et al. Journal of Molecular Structure, 2023, 1291, 135957
- 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
- Nov 2, 2023
Skin anti-aging potentials of phytochemicals from peperomia pellucida against selected metalloproteinase targets: An in silico approach
Oyinloye, et al. cosmetics, 2023, 10(6), 151
- Publication
- Oct 31, 2023
Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin
Mileo, et al. ACS Omega, 2023, 8(45), 42417–42428
- Publication
- Oct 25, 2023
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
Debnath, et al. J. Phys. Chem. A, 2023, 127(44), 9178–9184
- Publication
- Oct 20, 2023
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Lam, et al. Chemical Science, 2023, 14(43), 12355-12365
Events
Event
Life Science
- Apr 21st-23rd, 2026
CPHI Japan 出展 @東京ビッグサイト
創薬課題を短期間・高精度で解決する受託解析― 計算化学の力で創薬のスピードと成功率を飛躍的に向上 ― 小間番号：1E-30 出展カテゴリー：アウトソーシング
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinar
Life Science
- Apr 23, 2026
Standing out in a competitive landscape: The power of structure-based biologics design
Join our upcoming webinar to learn how to leverage advanced in silico methods to de-risk your molecules and increase your experimental success rates.
Webinars
Webinar
Materials Science
- Apr 22, 2026
Formulation ML and Optimization: Making advanced property prediction and experimental design fast and accessible
Join our upcoming webinar to learn how your R&D organization can remove adoption barriers, accelerate discovery cycles, and align with national AI initiatives.
Webinar
Materials Science
- May 7, 2026
Accessible and automated computational catalyst discovery and reactivity optimization
In this webinar, we will demonstrate how an end-user physics–AI platform removes barriers to entry, making this process accessible to both experts and non-experts while enabling seamless scalability.
Webinar
Materials Science
- May 12, 2026
Fast, accurate, and tunable: Advancing battery materials innovation with Schrödinger’s Machine Learning Force Fields
Join us for live demos showcasing applications of MLFFs for accurate modeling of complex systems including liquid and solid-state electrolytes.
Documentation
- Documentation
Complex Bilayer Builder Panel
Build single or multi-component lipid membranes with or without an embedded membrane protein.
- Documentation
Membrane Analysis Panel
Calculate structural properties for a lipid membrane over the selected frames of a trajectory.
- Documentation
Membrane Analysis Viewer Panel
View plots of the structural properties of a lipid over the course of a molecular dynamics trajectory, generated using the Membrane Analysis panel.
Tutorials
- Tutorial
Introduction to Materials Science Maestro Tutorial
An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the key functionalities of the graphical user interface.
- Tutorial
Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate model systems.
- Tutorial
Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Training Videos
Video
Materials Science
Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Single Complex Builder
The video demonstrates how to use the Single Complex Builder panel within Schrödinger’s Materials Science Suite to build organometallic complexes.
Video
Materials Science
Schrödinger’s Materials Science Builder Series: Enumerate Adsorbates
The video demonstrates how to use the Enumerate Adsorbates panel within Schrödinger’s Materials Science Suite to build adsorbate structures for when a gas-phase molecule adsorbs on a solid substrate.
Publications
- Publication
- Jan 20, 2026
Quantum-Enhanced Neural Exchange-Correlation Functionals
Sokolov, et al. Physical Review A, 2026, 113, 012427
- Publication
- Jan 8, 2026
Molecular Dynamics Insights into Ibuprofen Nanocrystal Dissolution Put in the Context of Classical Nucleation Theory
Skrdla, et al. Molecular Pharmaceutics, 2026, 23(2), 1089-1100
- Publication
- Jan 1, 2026
Insights into electrolyte reactivity at the Li metal surface from density functional theory
Agarwal, et al. Computational Materials Science, 2026, 261, 114278
Case Studies
Case Study
Materials Science
- Jul 11, 2025
Advancing sustainable food processing through integrated experimental and molecular simulation approaches
Scientists from Schrödinger and UMass carried out comprehensive studies experimentally and computationally to investigate the key properties and extrusion performance of zein-formulated meat alternatives.
Case Study
Life Science
Materials Science
Case Study
Materials Science
White Papers
White Paper
Materials Science
White Paper
Materials Science
White Paper
Materials Science
Quick Reference Sheets
- Quick Reference Sheet
Materials Science Panel Explorer
Get an overview of the Materials Science Panel Explorer panel for filtering for tools of interest.
- Quick Reference Sheet
Coarse Grained Mapping
Get an overview of the Coarse Grained Mapping panel for mapping all-atom structures to coarse grained models.
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