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Exploring the structural and functional dynamics of trimeric and tetrameric states of influenza encoded PB1-F2 viroporin through molecular dynamics simulations. Viruses act by hijacking the host cellular functions to replicate and evade the immune system. They utilise specialised small proteins…

A research team of Hyunsoo Park, Anthony Onwuli and Aron Walsh from the Department of Materials, Imperial College London have developed Chemeleon, an AI model that generates crystal structures from text prompts. These models are trained with information on the…

This research in collaboration between the Rosta group from the TYC/UCL and AstraZeneca scientists introduces a new algorithm to find “molecular glues” using thermodynamic calculations. Imagine these as tiny helpers that can stick two important proteins together, even if they…

The wave function contains all the information about the electrons in chemical systems. In this work, this quantum variable is interpolated through the space of chemical trajectories, allowing us to ‘follow’ the electronic state as atoms move and react. This…

Gallium oxide (β-Ga₂O₃) has emerged as a promising material for next-generation electronic applications, including power devices and photodetectors. However, the presence of crystal defects, particularly oxygen interstitials (Oi), can significantly impact its performance. In this study, we systematically investigate the…

This study combines experimental imaging and DFT simulations to investigate the formation and electronic properties of line defects in monolayer MoS₂. Using high-resolution electron ptychography with 4D-STEM, it was observed the formation of one-dimensional (1D) defect complexes, including sulphur vacancy…

Column-like (a) and plate-like (b) morphologies for ice Ih crystals. If the growth along the basal surface direction is faster than that along the prism1 surface direction, the crystal morphology would be column-like, while it would be plate-like if the…

This paper investigates the behaviour of Fe(II) in solution and at the aqueous interface of hematite. By employing traditional molecular dynamics methods, such as umbrella sampling, in conjunction with machine learning surrogate models, long simulations at near DFT-level accuracy reveal…

This paper presents a novel approach to understanding and exploiting solvatomorphism—the existence of multiple crystalline forms—within a unique class of materials called molybdenum(V)-based metal-organic polyhedra (MOPs).   Using density functional theory (DFT), we predicted the stability of various solvatomorphic forms. These…

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because the strong thermal fluctuations of electronic coupling between…