Views Navigation

Event Views Navigation


TYC Symposium: Modelling of Materials for Quantum Technologies


Photoionization and vibronic properties of isolated colour centres in diamond from first principles-calculations - Audrius Alkauskas, FTMC Lithuania ~

Deterministically implanted defects in semiconductors for quantum gates and quantum simulation - Andrew Fisher, UCL ~

Theoretical magneto-optical spectroscopy for solid state defect quantum bits - Adam Gali, Budapest

TYC Soiree: Modelling mineralization process


Atomistic simulations of ion-association, surface adsorption and mineral dissolution processes; pitfalls and successes - Paolo Raiter - Curtin

How minerals grow and dissolve: insights from simulations and experiments - Mariette Wolthers - Utrecht

TYC Distinguished Speaker Symposium: Modelling Surfaces & Catalysis

XLG1 Lecture Theatre, Christopher Ingold Building 20 Gordon Street, London

Professor Joachim Sauer - Humboldt University of BerlinNext Generation Quantum Chemistry of Water in Acidic Zeolites
Professor Adrian Mulholland - University of Bristol
Multiscale modelling of biocatalysts for enzyme design, evolution and engineering
Thomas Keal - Science and Technology Facilities Council (STFC)
Recent developments in QM/MM modelling with ChemShell
Dr Edina Rosta - University College London
Dynamics, function and mechanism of phosphate processing enzymes

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