Views Navigation

Event Views Navigation


New catalytic mechanisms in carbohydrate-active enzymes (CAZymes) unveiled by computer simulation

Professor Carme RoviraDepartment of Inorganic and Organic Chemistry & Institute of Computational and Theoretical Chemistry (IQTCUB), University of Barcelona Join the Seminar here Abstract: Carbohydrate-active enzymes (CAZymes), such as glycoside hydrolases and glycosyltransferases, constitute the main machinery for the degradation, synthesis and modification of carbohydrates in nature. They have a myriad of industrial and biotechnological applications, ranging from biofuel production to biotherapeutics. Understanding how carbohydrate are processed by CAZymes, identifying the catalytic residues, the role of enzyme conformational transitions and the conformation of the substrate at the transition state of the chemical reaction, can guide inhibitor design.  Using state-of-art simulation…

TYC Student Day 2022

The Octagon, Queens' Building, Queen Mary University of London Mile End Road, London

Submit your abstract by 9am on Tuesday 3rd May 2022

Death Spikes and Healthy Bumps: Nanostars for drug delivery

William Morton, Department of Materials Venue: G20, Royal School of Mines Click here to join the Seminar Abstract: Understanding how nanoparticles navigate biological barriers is crucial for determining their use as drug delivery agents. Cellular uptake has thus far been the main metric of determining the design of a successful nanoparticle. A mechanistic understanding of how nanoparticles enter cells, and what the limitations are, has been thoroughly developed over the past decade. However, a particle class that has been overlooked in this study is nanostars (nano-urchins, virus-like nanoparticles, etc.). Using a specialised experimental data set, the theoretical work presented demonstrates…

Supercomputer modelling of advanced materials

Scientific discussion meeting organised by Professor Scott Woodley, Professor Sir Richard Catlow FRS, Professor Nora H de Leeuw and Professor Angelos Michaelides.

TYC Lunchtime Seminar: Engineering and predicting the electronic and optical properties of porphyrin-based structures

Victor H Posligua HernandezDeaprtment of Chemistry Abstract: Metal-organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We  will discuss how to engineer the band structures and optical properties of a family of two-dimensional porphyrin-based MOFs, consisting of M-tetrakis(4-carboxyphenyl)porphyrin structures (M-TCPP, where M = Zn or Co) and metal (Co, Ni, Cu or Zn) paddlewheel clusters, with the aim of optimising their photocatalytic behaviour in solar fuel synthesis reactions (water-splitting and/or CO2 reduction). Based on density functional theory (DFT) and time-dependent DFT simulations with a hybrid functional, three types of composition/structural modifications…