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The Development and Maximization of a Novel Photosynthetic Microbial Fuel Cell Using Rhodospirillum rubrum

Gomez et al. | Mar 02, 2014

The Development and Maximization of a Novel Photosynthetic Microbial Fuel Cell Using <em>Rhodospirillum rubrum</em>

Microbial fuel cells (MFCs) are bio-electrochemical systems that utilize bacteria and are promising forms of alternative energy. Similar to chemical fuel cells, MFCs employ both an anode (accepts electrons) and a cathode (donates electrons), but in these devices the live bacteria donate the electrons necessary for current. In this study, the authors assess the functionality of a photosynthetic MFC that utilizes a purple non-sulfur bacterium. The MFC prototype they constructed was found to function over a range of environmental conditions, suggesting its potential use in industrial models.

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Quantitative definition of chemical synthetic pathway complexity of organic compounds

Baranwal et al. | Jun 19, 2023

Quantitative definition of chemical synthetic pathway complexity of organic compounds

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.

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Developing anticholinergic drugs for the treatment of asthma with improved efficacy

Wong et al. | Jul 05, 2023

Developing anticholinergic drugs for the treatment of asthma with improved efficacy
Image credit: Wong et al.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.

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Pressure and temperature influence the efficacy of metal-organic frameworks for carbon capture and conversion

Lin et al. | May 07, 2023

Pressure and temperature influence the efficacy of metal-organic frameworks for carbon capture and conversion

Metal-organic frameworks (MOFs) are promising new nanomaterials for use in the fight against climate change that can efficiently capture and convert CO2 to other useful carbon products. This research used computational models to determine the reaction conditions under which MOFs can more efficiently capture and convert CO2. In a cost-efficient manner, this analysis tested the hypothesis that pressure and temperature affect the efficacy of carbon capture and conversion, and contribute to understanding the optimal conditions for MOF performance to improve the use of MOFs for controlling greenhouse CO2 emissions.

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Predicting the factors involved in orthopedic patient hospital stay

D’Souza et al. | Dec 13, 2023

Predicting the factors involved in orthopedic patient hospital stay
Image credit: Pixabay

Long hospital stays can be stressful for the patient for many reasons. We hypothesized that age would be the greatest predictor of hospital stay among patients who underwent orthopedic surgery. Through our models, we found that severity of illness was indeed the highest factor that contributed to determining patient length of stay. The other two factors that followed were the facility that the patient was staying in and the type of procedure that they underwent.

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Propagation of representation bias in machine learning

Dass-Vattam et al. | Jun 10, 2021

Propagation of representation bias in machine learning

Using facial recognition as a use-case scenario, we attempt to identify sources of bias in a model developed using transfer learning. To achieve this task, we developed a model based on a pre-trained facial recognition model, and scrutinized the accuracy of the model’s image classification against factors such as age, gender, and race to observe whether or not the model performed better on some demographic groups than others. By identifying the bias and finding potential sources of bias, his work contributes a unique technical perspective from the view of a small scale developer to emerging discussions of accountability and transparency in AI.

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A novel approach for early detection of Alzheimer’s disease using deep neural networks with magnetic resonance imaging

Ganesh et al. | Mar 20, 2022

A novel approach for early detection of Alzheimer’s disease using deep neural networks with magnetic resonance imaging

In the battle against Alzheimer's disease, early detection is critical to mitigating symptoms in patients. Here, the authors use a collection of MRI scans, layering with deep learning computer modeling, to investigate early stages of AD which can be hard to catch by human eye. Their model is successful, able to outperform previous models, and detected regions of interest in the brain for further consideration.

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Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Sikdar et al. | Jan 10, 2023

Hybrid Quantum-Classical Generative Adversarial Network for synthesizing chemically feasible molecules

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.

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