Computational chemistry

Computational and Theoretical Chemistry

About

Computational and theoretical chemistry are two closely related areas of increasing importance. Computational chemistry deals with the implementation of quantum mechanical, molecular mechanical or hybrid methods to model the structure, function, dynamics and reactivity of molecules and their interactions with each other and their surrounding. The computing power now available allows large scale systems - whole proteins embedded in their native membrane - to be studied. Theoretical chemistry instead deals with the development of new methods/computational techniques improving the accuracy and speed of chemical calculations. 

Groups

Chilton Group

The Chilton group studies magnetic molecules for MRI contrast agents, quantum information and molecular data storage

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The Huber group develops innovative tools to determine the 3D structure of biological macromolecules form sparse experimental data of different length scale.

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Projects

This project will provide hands-on experience with some of the most exciting and rapidly evolving technologies in materials science today. Join our team and be at the forefront of the field, making new discoveries and pushing the boundaries of what's possible.

Student intake

Open for Honours, Master, PhD, Summer scholar students

This project will train and apply variational autoencoders to i) predict compatibility between protein sequence and structure, and ii) rationalize and predict function of aminoacyl-tRNA synthetases from library sequence data.

Student intake

Open for Honours, Master, PhD, Summer scholar students

Members

Academic staff

Professor Nick Chilton

Professor of Computational and Theoretical Chemistry

Emeritus and Honorary

Honorary Professor

Emeritus Professor

Honorary Professor

Emeritus Professor

Articles

hese findings will help to design advanced photoresists in which distinct material properties are encoded with different colours of light in 3D laser lithography.

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