- 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
Chew, et al. Machine Learning: Science and Technology, 2024, 5, 045031- Publication
- Nov 1, 2024
Designer Fluorescent Redoxmer Self-Reports Side Reactions in Nonaqueous Redox Flow Batteries
Robertson, et al. Batteries & Supercaps, 2024- Publication
- Oct 29, 2024
Photooxygenation reactions under flow conditions: An experimental and in-silico study
Moroni, et al. Organic Chemistry, 2024, Preprint- Publication
- Oct 28, 2024
Modelling of Prednisolone Drug Encapsulation in Poly Lactic-co-Glycolic Acid Polymer Carrier Using Molecular Dynamics Simulations
Acharya, et al. Journal of Pharmaceutical Innocation, 2024, 19(70)- Publication
- Oct 24, 2024
Low pKa Phosphido-Boranes Capture Carbon Dioxide with Exceptional Strength: DFT Predictions Followed by Experimental Validation
Riasati, et al. The Journal of Physical Chemistry Letters, 2024, 15(43), 10909-10917- Publication
- Oct 23, 2024
Cu-TiO2/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification
Armaković, et al. Catalysts, 2024, 14(11), 746- Publication
- Oct 18, 2024
Steviol rebaudiosides bind to four different sites of the human sweet taste receptor (T1R2/T1R3) complex explaining confusing experiments
Hao, et al. Communications Chemistry, 2024, 7(236)- Publication
- Oct 16, 2024
A machine learning approach for in silico prediction of the photovoltaic properties of perovskite solar cells based on dopant-free hole-transport materials
Abdellah, et al. New Journal of Chemistry, 2024, 44- Publication
- Oct 2, 2024
Development of Glecaprevir: Conformations, Crystal Structures, and Efficient Solid–Solid Conversion for a Highly Polymorphic Macrocyclic Drug
Chen, et al. Crystal Growth & Design, 2024, 24(2), 8270-8284- 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), 1292Case Studies
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- Jun 1st-30th, 2025
Educator’s Month Webinars 2025
Join us for a series of live webinar presentations throughout June 2025 from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
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Life Science
- Jun 3rd-27th, 2025
Educator’s Month 2025
Throughout the month, join us for webinars, in-person workshops, and an undergraduate student virtual science fair that will highlight the role of computational tools in the classroom and connect you with educators from all over the world.
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- Jun 8th-13th, 2025
NAM29
Schrödinger is excited to be participating in the NAM29 conference taking place on June 8th – 13th in Atlanta, Georgia.
Product Videos
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Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
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Polymers: Schrödinger’s Materials Science Builder Series
This video showcases a workflow for polymer modeling, including building, simulating, and analyzing polymer models, and exporting to PyMOL for movie creation.
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Materials Science
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.
Publications
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- May 9, 2025
Efficient long-range machine learning force fields for liquid and materials properties
Weber JL, et al. arXiv, 2025, Preprint- Publication
- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72- Publication
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210Quick Reference Sheets
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Microkinetics Deposition Analysis
Get an overview of the Microkinetics Deposition Analysis panel analyzing microkinetic modeling calculation results for deposition processes.
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CREST
Get an overview of the CREST panel covering conformational search for small molecule using CREST.
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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.
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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.
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Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Webinars
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Materials Science
- Jun 10, 2025
Modelling amorphous solid dispersion (ASD) release mechanisms
In this webinar, AbbVie and Schrödinger will present the results of a study using a combination of Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) thermodynamic modeling and molecular simulation to investigate the release mechanism and the occurrence LoR of an ASD formulation.
Webinar
Materials Science
- Jun 17, 2025
Accelerating chemical innovation with AI/ML: Breakthroughs across materials applications
In this webinar, we will explore how AI/ML is driving impactful advancements in materials innovation, highlighting case studies that illustrate cutting-edge ML techniques in diverse applications.
Webinar
Materials Science
- Jun 19, 2025
Schrödinger 디지털 플랫폼 솔루션을 응용한 디스플레이 소재/소자 및 배터리 소재 기술의 혁신
최근 계산과학과 신소재기술의 발전에 힘입어, 컴퓨터를 활용한 디지털 재료 설계 솔루션을 보다 쉽고 빠르게 연구개발에 적용할 수 있는 기회가 마련되었습니다.
White Papers
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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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