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Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Sun et al. | Dec 18, 2020

Computational Structure-Activity Relationship (SAR) of Berberine Analogs in Double-Stranded and G-Quadruplex DNA Binding Reveals Both Position and Target Dependence

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

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Fractal dimensions of crumpled paper

Zhou et al. | Aug 10, 2023

Fractal dimensions of crumpled paper
Image credit: Richard Dykes

Here, beginning from an interest in fractals, infinitely complex shapes. The authors investigated the fractal object that results from crumpling a sheet of paper. They determined its fractal dimension using continuous Chi-squared analysis, thereby testing and validating their model against the more conventional least squares analysis.

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The effect of joint angle differences on blade velocity in elite and novice saber fencers: A kinematic study

Greene et al. | Mar 02, 2023

 The effect of joint angle differences on blade velocity in elite and novice saber fencers: A kinematic study

Here, recognizing that years of training in saber fencing could expectedly result in optimized movements that result in elite skill levels, the authors used motion tracking and statistical analysis to assess the difference in velocity and blade tip velocity of novice and elite fencers during a vertical blade thrust. They found statistically significant differences in blade tip velocity and elbow joint angle kinematics.

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Locating sources of a high energy cosmic ray extensive air shower using HiSPARC data

Aziz et al. | Oct 24, 2023

Locating sources of a high energy cosmic ray extensive air shower using HiSPARC data

Using the data provided by the University of Twente High School Project on Astrophysics Research with Cosmics (HiSPARC), an analysis of locations for possible high-energy cosmic ray air showers was conducted. An example includes an analysis conducted of the high-energy rain shower recorded in January 2014 and the use of Stellariumâ„¢ to discern its location.

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A Quantitative Assessment of Time, Frequency, and Time-frequency Algorithms for Automated Seizure Detection and Monitoring

Vangal et al. | Sep 28, 2020

A Quantitative Assessment of Time, Frequency, and Time-frequency Algorithms for Automated Seizure Detection and Monitoring

Each year, over 100,000 patients die from Sudden Unexpected Death in Epilepsy (SUDEP). A reliable seizure warning system can help patients stay safe. This work presents a comprehensive, comparative analysis of three different signal processing algorithms for automated seizure/ictal detection. The experimental results show that the proposed methods can be effective for accurate automated seizure detection and monitoring in clinical care.

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Firearm-purchase laws that limit the number of guns on the market reduce gun homicides in the South Side of Chicago

Krishnan et al. | Jan 24, 2022

Firearm-purchase laws that limit the number of guns on the market reduce gun homicides in the South Side of Chicago

Gun violence has been a serious issue in the South Side of Chicago for a long time. To intervene, regulators have passed legislation they hoped to curb -if not completely eradicate- the issue. However, there is little analysis done on how effective the various laws have been at reducing gun violence. Here the authors explore the association between firearm purchase laws passed between 1993-2018 and the incidence of gun homicide in Chicago's South Side. Their analysis suggests that some laws have been more effective than others, while some might have exacerbated the issue. However, they do not consider other contributing factors, which makes it difficult to prove causation without further investigation.

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Cocktail therapy to inhibit multispecies biofilm in cystic fibrosis patients

Bhat et al. | Sep 22, 2022

Cocktail therapy to inhibit multispecies biofilm in cystic fibrosis patients

Here, recognizing the important role of bacterial biofilms in many life-threatening chronic infections, the authors investigated the effectiveness of a combination treatment on biofilms composed of up to three different common species within the lungs of cystic fibrosis patients with computational analysis. They found that a triple cocktail therapy targeting three different signaling pathways has significant potential as both a treatment and prophylaxis.

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Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

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