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

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

Computer-aided drug design , Antimicrobial resistance and membrane biophysics.

Student intake

Open for Honours, PhD students

Protein Structure Analysis by Electron Paramagnetic Resonance, Making Better Proteins with Un-natural Amino Acids, Predicting Structure and Function of Proteins, and Continuous Molecular Evolution.

Student intake

Open for Honours, PhD students

Catalysing and controlling reactions with electric fields, Development of electrochemical techniques in organic synthesis, and Synthesizing polymers with sound.

Student intake

Open for Honours, PhD students

Members

Academic staff

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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