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- 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
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Comprehensive evaluation of chiral sedaxane with four stereoisomers for risk reduction: Bioactivity, toxicity, and stereoselective dissipation in crop planting systems
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- May 17, 2023
Whole-cell mediated carboxylation of 2-Furoic Acid towards the production of renewable platform chemicals and biomaterials
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Drug aggregation of sparingly-soluble ionizable drugs: Molecular dynamics simulations of Papaverine and Prostaglandin F2α
Skrdla, et al. Mol Pharmaceutics, 2023, 20(10), 5135–5147- Publication
- May 23, 2023
Computational formulation study of insulin on biodegradable polymers
Devaraji, et al. RSV Adv, 2023, 13, 20282-20297- Publication
- Jul 29, 2023
A computational-based approach to fabricate Ceritinib co-amorphous system using a novel co-former Rutin for bioavailability enhancement
Yarlagadda, et al. Eur. J. Pharm. Biopharm., 2023, 190, 220-230- Publication
- May 11, 2022
Transfer learning Lithium and electrolyte potential energy surfaces from pure and hybrid DFT
Stevenson, et al. Open Review, 2022- Publication
- May 10, 2023
Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries
Stevenson, et al. Open Review, 2023- Publication
- Sep 6, 2023
Drug aggregation of sparingly-soluble ionizable drugs: Molecular dynamics simulations of Papaverine and Prostaglandin F2α
Skrdla, et al. 20(10), 2023, Mol Pharmaceutics, 5135–5147- Publication
- Aug 12, 2024
A robust crystal structure prediction method to support small molecule drug development with large scale validation and prospective studies
Zhou, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 15, 2024
Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21, 9, 4747–4753- Publication
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Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Biological and Medicinal Chemistry, 2024, 2, Pre-printCase Studies
Publications
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- 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), 12475-12487Webinars
- 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.
- 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.
- Oct 9, 2024
Webinar Series: From Molecules to Materials Applications
This webinar series “From molecules to Materials Applications” will delve into molecular modeling techniques and their transformative impact on Materials Science research using the Schrödinger Materials Science tools.
White Papers
- 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.
- May 6, 2024
Closing the gap between material discovery and engineering design with multiscale simulation
This white paper presents a multiscale modeling framework for designing and characterizing fiberreinforced composites using technologies from Schrödinger and Ansys.
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