- 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, 115671- Publication
- May 15, 2024
Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation
Mol, et al. Journal of Molecular Structure, 2024, 1304, 137591- 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
- Jan 1, 2023
Novel pyrimidine-piperazine hybrids as potential antimicrobial agents:in-vitro antimicrobial and in-silico studies
Rejinthala, et al. Results in Chemistry, 2023, 5, 100951- Publication
- Dec 28, 2023
Advantages of Induced Circular Dichroism Spectroscopy for Qualitative and Quantitative Analysis of Solution-Phase Cyclodextrin Host–Guest Complexes
Kraszni, et al. International Journal of Molecular Sciences, 2023, 25(1), 412- 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
- Jun 18, 2024
Leveraging High-throughput Molecular Simulations and Machine Learning for Formulation Design
Chew, et al. ChemRxiv, 2024, Preprint- 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), 1424-1428Case Studies
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- 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
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Schrödinger is excited to be participating in the MRS Fall 2024 conference taking place on December 1st – 6th in Boston, Massachusetts.
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- Aug 15, 2023
Getting Going with Materials Science Maestro Video Series
A free video series introducing the basics of using Materials Science Maestro.
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- 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.
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- 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
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- 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.
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- 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.
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- 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
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- 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
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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.
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