Robert Arbon
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View article: Markov State Models: To Optimize or Not to Optimize
Markov State Models: To Optimize or Not to Optimize Open
Markov state models (MSM) are a popular statistical method for analyzing the conformational dynamics of proteins including protein folding. With all statistical and machine learning (ML) models, choices must be made about the modeling pipe…
View article: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Open
We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncov…
View article: Markov state models: to optimize or not to optimize
Markov state models: to optimize or not to optimize Open
Markov state models (MSM) are a popular statistical method for analyzing the conformational dynamics of proteins, including protein folding. With all statistical and machine learning (ML) models choices must be made about the modeling pipe…
View article: Markov state models: to optimize or not to optimize
Markov state models: to optimize or not to optimize Open
Markov state models (MSM) are a popular statistical method for analyzing the conformational dynamics of proteins, including protein folding. With all statistical and machine learning (ML) models choices must be made about the modeling pipe…
View article: Which direction for sustainable development? A time series comparison of the impacts of redistributive versus market policies in Bolivia and South Korea
Which direction for sustainable development? A time series comparison of the impacts of redistributive versus market policies in Bolivia and South Korea Open
This article examines two major policy frameworks for achieving sustainable development: the market‐based ‘Green Economy’ approach (exemplified by South Korea), and the redistributive ‘Living Well’ approach (exemplified by Bolivia). We com…
View article: Game on! A randomised controlled trial evaluation of playable technology in improving body satisfaction and negative affect among adolescents
Game on! A randomised controlled trial evaluation of playable technology in improving body satisfaction and negative affect among adolescents Open
Playables are mini-games used in digital advertising and may offer a novel and engaging avenue to improve young people’s well-being at scale. This randomised controlled trial evaluated the immediate impact and protective properties of a ps…
View article: Reduced Antibacterial Drug Resistance and <i>bla</i> <sub>CTX-M</sub> β-Lactamase Gene Carriage in Cattle-Associated Escherichia coli at Low Temperatures, at Sites Dominated by Older Animals, and on Pastureland: Implications for Surveillance
Reduced Antibacterial Drug Resistance and <i>bla</i> <sub>CTX-M</sub> β-Lactamase Gene Carriage in Cattle-Associated Escherichia coli at Low Temperatures, at Sites Dominated by Older Animals, and on Pastureland: Implications for Surveillance Open
Antibacterial resistance poses a significant threat to human and animal health and global food security. Surveillance for resistance on farms is important for many reasons, including tracking impacts of interventions aimed at reducing the …
View article: Rapidly-convergent flux-surface shape parameterization
Rapidly-convergent flux-surface shape parameterization Open
We propose a novel flux-surface parameterization suitable for local MHD equilibrium calculations with strongly-shaped flux surfaces. The method is based on a systematic expansion in a small number of intuitive shape parameters, and reduces…
View article: Transient cavity dynamics and divergence from the Stokes–Einstein equation in organic aerosol
Transient cavity dynamics and divergence from the Stokes–Einstein equation in organic aerosol Open
The failure of the Stokes–Einstein relation is assessed in aerosol measurements and molecular dynamics simulations.
View article: Reduced antibacterial drug resistance and <i>bla</i><sub>CTX-M</sub> β-lactamase gene carriage in cattle-associated <i>Escherichia coli</i> at low temperatures, at sites dominated by older animals and on pastureland: implications for surveillance
Reduced antibacterial drug resistance and <i>bla</i><sub>CTX-M</sub> β-lactamase gene carriage in cattle-associated <i>Escherichia coli</i> at low temperatures, at sites dominated by older animals and on pastureland: implications for surveillance Open
Little is known about the drivers of critically important antibacterial resistance in species with zoonotic potential present on farms (e.g. CTX-M □-lactamase-positive Escherichia coli ). Here, we collected samples, monthly over a two-year…
View article: Sonifying Stochastic Walks on Biomolecular Energy Landscapes
Sonifying Stochastic Walks on Biomolecular Energy Landscapes Open
Translating the complex, multi-dimensional data produced by simulations of biomolecules into an intelligible form is a major challenge in computational chemistry and biology. The so-called “free energy landscape” is amongst the most fundam…