All Outputs (10)

Adsorption in action: Molecular dynamics as a tool to study adsorption at the surface of fine plastic particles in aquatic environments (2024)
Journal Article

The presence of microscopic fine plastic particles (FPPs) in aquatic environments continues to be a societal issue of great concern. Further, the adsorption of pollutants and other macromolecules onto the surface of FPPs is a well-known phenomenon. T... Read More about Adsorption in action: Molecular dynamics as a tool to study adsorption at the surface of fine plastic particles in aquatic environments.

Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection (2023)
Journal Article

With synthetic cannabinoid receptor agonist (SCRA) use still prevalent across Europe and structurally advanced generations emerging, it is imperative that drug detection methods advance in parallel. SCRAs are a chemically diverse and evolving group,... Read More about Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection.

Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment (2022)
Journal Article

Fast and accurate computational approaches to predicting reactivity in sulfa-Michael additions are required for high-throughput screening in toxicology (e.g., predicting excess aquatic toxicity and skin sensitization), chemical synthesis, covalent dr... Read More about Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment.

Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts (2022)
Journal Article

Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies, geometries, low-energy, nonred... Read More about Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts.

The message on the bottle: Rethinking plastic labelling to better encourage sustainable use (2022)
Journal Article

Plastic pollution continues to worsen globally in volume and complexity. The complexity in plastic production, use and disposal is significant, highlighting the importance of clear communication to consumers. Yet despite this, poor plastic labelling... Read More about The message on the bottle: Rethinking plastic labelling to better encourage sustainable use.

Machine learning activation energies of chemical reactions (2021)
Journal Article

Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the activation energies of homoge... Read More about Machine learning activation energies of chemical reactions.

Reactivity prediction in aza-Michael additions without transition state calculations: The Ames test for mutagenicity (2020)
Journal Article

Animal testing remains a contentious ethical issue in predictive toxicology. Thus, a fast, versatile, low-cost quantum chemical model is presented for predicting the risk of Ames mutagenicity in a series of 1,4 Michael acceptor type compounds. This f... Read More about Reactivity prediction in aza-Michael additions without transition state calculations: The Ames test for mutagenicity.

Density functional theory in the prediction of mutagenicity: A perspective (2020)
Journal Article

As a field, computational toxicology is concerned with using in silico models to predict and understand the origins of toxicity. It is fast, relatively inexpensive, and avoids the ethical conundrum of using animals in scientific experimentation. In t... Read More about Density functional theory in the prediction of mutagenicity: A perspective.

Comparisons of different force fields in conformational analysis and searching of organic molecules: A review (2020)
Journal Article

This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies and/or geometries of confor... Read More about Comparisons of different force fields in conformational analysis and searching of organic molecules: A review.

Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1,4 Michael acceptors (2019)
Journal Article

Assessing the safety of new chemicals, without introducing the need for animal testing, is a task of great importance. The Ames test, a widely used bioassay to assess mutagenicity, can be an expensive, wasteful process with animal-derived reagents. E... Read More about Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1,4 Michael acceptors.