Ian Rouse
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View article: <i>UANanoDock</i>: A Web-Based <i>UnitedAtom</i> Multiscale Nanodocking Tool for Predicting Protein Adsorption onto Nanoparticles
<i>UANanoDock</i>: A Web-Based <i>UnitedAtom</i> Multiscale Nanodocking Tool for Predicting Protein Adsorption onto Nanoparticles Open
UANanoDock is a web-based application with a graphical user interface designed for modeling protein-nanomaterial interactions, accessible via the Enalos Cloud Platform (https://www.enaloscloud.novamechanics.com/compsafenano/uananodo…
View article: Scoping Review of the Published Guidelines for the Management of Traumatic Brachial Plexus Injuries
Scoping Review of the Published Guidelines for the Management of Traumatic Brachial Plexus Injuries Open
A traumatic brachial plexus injury (TBPI) is a rare yet debilitating condition with a typical incidence of 0.6-3.9 per 100000 annually, predominantly affecting young, economically active males following motorcycle accidents. Delayed diagno…
View article: CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials
CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials Open
View article: NPCoronaPredict: A Computational Pipeline for the Prediction of the Nanoparticle–Biomolecule Corona
NPCoronaPredict: A Computational Pipeline for the Prediction of the Nanoparticle–Biomolecule Corona Open
The corona of a nanoparticle immersed in a biological fluid is of key importance to its eventual fate and bioactivity in the environment or inside live tissues. It is critical to have insight into both the underlying bionano interactions a…
View article: NPCoronaPredict: A computational pipeline for the prediction of the nanoparticle-biomolecule corona
NPCoronaPredict: A computational pipeline for the prediction of the nanoparticle-biomolecule corona Open
The corona of a nanoparticle immersed in a biological fluid is of key importance to its eventual fate and bioactivity in the environment or inside live tissues. It is critical to have insight into both the underlying bionano interactions a…
View article: Multiscale modelling of biomolecular corona formation on metallic surfaces
Multiscale modelling of biomolecular corona formation on metallic surfaces Open
In the realm of food industry, the choice of non-consumable materials used plays a crucial role in ensuring consumer safety and product quality. Aluminum is widely used in food packaging and food processing applications, including dairy pr…
View article: The Moral Foundations of Preparedness: Public Opinion about Federal Disaster Preparedness Spending in the US
The Moral Foundations of Preparedness: Public Opinion about Federal Disaster Preparedness Spending in the US Open
What explains the absence of electoral incentives for preparedness spending? Previous research demonstrates that voters reward politicians for relief spending after disaster, but not for preparedness spending despite it being significantly…
View article: Harmonising knowledge for safer materials via the “NanoCommons” Knowledge Base
Harmonising knowledge for safer materials via the “NanoCommons” Knowledge Base Open
In mediaeval Europe, the term “commons” described the way that communities managed land that was held “in common” and provided a clear set of rules for how this “common land” was used and developed by, and for, the community. Similarly, as…
View article: Multiscale modelling for biomolecular corona formation on metallic surfaces
Multiscale modelling for biomolecular corona formation on metallic surfaces Open
Background: In the realm of food industry, the choice of non-consumable materials used plays a crucial role in ensuring consumer safety and product quality. Aluminum is widely used in food packaging and food processing applications, includ…
View article: Computational modelling of bionano interface
Computational modelling of bionano interface Open
The interface between inorganic and biological materials plays a crucial role in vital technological applications ranging from food processing and cosmetics to medicine but presents enormous technical challenges for computational modellers…
View article: An ancestral molecular response to nanomaterial particulates
An ancestral molecular response to nanomaterial particulates Open
View article: The ethics of point of care devices and the need for AI policy frameworks in resources limited settings
The ethics of point of care devices and the need for AI policy frameworks in resources limited settings Open
Access to quality healthcare is a fundamental human right and one of the Sustainable Development Goals (SDGs), as adopted by the United Nations in 2015. Thus, so is the maintenance of high ethical standards in providing healthcare. An impo…
View article: Multiscale modeling of transferrins and bovine serum albumin adsorption on coated gold and silver nanoparticles: the role of coating density and protein’s glycosylation state.
Multiscale modeling of transferrins and bovine serum albumin adsorption on coated gold and silver nanoparticles: the role of coating density and protein’s glycosylation state. Open
Polymer-coated nanoparticles are commonly used as drug carriers in nanomedicine. Their uptake rates are modulated by the interactions with essential serum proteins such as transferrin and albumin. Understanding the control parameters of th…
View article: <i>In silico</i> prediction of protein binding affinities onto core–shell PEGylated noble metal nanoparticles for rational design of drug nanocarriers
<i>In silico</i> prediction of protein binding affinities onto core–shell PEGylated noble metal nanoparticles for rational design of drug nanocarriers Open
Polymer-coated nanoparticles (NP) are commonly used as drug carriers or theranostic agents.
View article: Machine-learning based prediction of small molecule–surface interaction potentials
Machine-learning based prediction of small molecule–surface interaction potentials Open
We present a flexible artificial neural network model for the prediction of small molecule–surface interaction potentials including medium effects.
View article: Machine-learning based prediction of small molecule -- surface interaction potentials
Machine-learning based prediction of small molecule -- surface interaction potentials Open
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the …
View article: Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit
Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit Open
The PMFPredictor toolkit enables the prediction of the potentials of mean force describing the interaction between a surface and a small molecule in aqueous solution, which would otherwise be obtained from length metadynamics simulations. …
View article: Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit
Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit Open
The PMFPredictor toolkit enables the prediction of the potentials of mean force describing the interaction between a surface and a small molecule in aqueous solution, which would otherwise be obtained from lengthy metadynamics simulations.…
View article: Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit
Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit Open
The PMFPredictor toolkit enables the prediction of the potentials of mean force describing the interaction between a surface and a small molecule in aqueous solution, which would otherwise be obtained from lengthy metadynamics simulations.…
View article: Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit
Computed surface and chemical potentials, expansion coefficients, structures, models and results for the PMFPredictor Toolkit Open
The PMFPredictor toolkit enables the prediction of the potentials of mean force describing the interaction between a surface and a small molecule in aqueous solution, which would otherwise be obtained from lengthy metadynamics simulations.…
View article: Computational prediction and experimental analysis of the nanoparticle-protein corona: Showcasing an in vitro-in silico workflow providing FAIR data
Computational prediction and experimental analysis of the nanoparticle-protein corona: Showcasing an in vitro-in silico workflow providing FAIR data Open
Extensive investigation and characterisation of nanoparticle-protein conjugates are imperative to assess potential nanoparticle-induced hazards for humans and the environment, predict adverse biological effects, and identify suitable nanop…
View article: A gene regulation model reveals an ancestral adaptation response to particulate exposure triggered by nanomaterials
A gene regulation model reveals an ancestral adaptation response to particulate exposure triggered by nanomaterials Open
Toxicogenomics aims at characterising the mechanism of action (MOA) of environmental exposures, and often relies on transcriptomics to investigate the responses of exposed biological systems. However, the identification of shared toxicogen…
View article: Innovations to maximise impact of a data for decision-making training programme in the Federated States of Micronesia
Innovations to maximise impact of a data for decision-making training programme in the Federated States of Micronesia Open
Accurate and timely health information is an essential foundation for strengthening health systems. Data for decision making (DDM) is a training curriculum designed to enhance capacity of health department staff to capture and use high-qua…
View article: A hard-sphere model of protein corona formation on spherical and cylindrical nanoparticles
A hard-sphere model of protein corona formation on spherical and cylindrical nanoparticles Open
View article: First principles characterisation of bio–nano interface
First principles characterisation of bio–nano interface Open
We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic a…
View article: In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles
In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles Open
The free energy of adsorption of proteins onto nanoparticles offers an insight into the biological activity of these particles in the body, but calculating these energies is challenging at the atomistic resolution. In addition, structural …
View article: Advanced in silico characterization of nanomaterials for nanoparticle toxicology
Advanced in silico characterization of nanomaterials for nanoparticle toxicology Open
Nanomaterials possess a wide range of potential applications due to their novel properties compared to bulk matter, but these same properties may represent an unknown risk to health. Experimental safety testing cannot keep pace with the ra…
View article: Advanced in silico characterization of nanomaterials for nanoparticle\n toxicology
Advanced in silico characterization of nanomaterials for nanoparticle\n toxicology Open
Nanomaterials possess a wide range of potential applications due to their\nnovel properties compared to bulk matter, but these same properties may\nrepresent an unknown risk to health. Experimental safety testing cannot keep\npace with the…
View article: A prospective cohort study of maternal body mass index and maternal and neonatal outcomes in Fiji
A prospective cohort study of maternal body mass index and maternal and neonatal outcomes in Fiji Open
Background: Maternal obesity is highly prevalent in Fiji and the perinatal and long-term consequences are likely to be significant. We investigated the relationship between maternal body mass index and maternal and neonatal outcomes and bi…
View article: A multiscale model of protein adsorption on a nanoparticle surface
A multiscale model of protein adsorption on a nanoparticle surface Open
We present a methodology to quantify the essential interactions at the interface between inorganic solid nanoparticles (NPs) and biological molecules. Our model is based on pre-calculation of the repetitive contributions to the interaction…