The Team

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Prof. Tell Tuttle

Group Leader

Tell Tuttle’s research is focused on the concept of “reducing molecular search spaces”. The group works closely with experimental colleagues to address practical problems in the areas of molecular structure, molecular recognition, molecular reactivity and molecular properties. The understanding derived from the computational and theoretical methods employed in this research results in the generation of predictive models that are used to design molec- ular-based solutions to arange of prob- lems, from fields as diverse as fundamental chemistry through to drug discovery,and from nanotechnology through to organic elec- tronics.

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Dr. David Palmer

Group Leader

David Palmer's research group develop theory, simulation and informatics methods to study complex biochemical systems.  Recent projects have included enzyme redesign for uses in food manufacturing (in collaboration with Chr. Hansen A/S) and the development of new methods for computational drug discovery (in collaboration with GSK and AstraZeneca).

David is also Founding Director and Chief Data Scientist of ClinSpec Dx, a University spinout company that is developing the world's first cost-effective diagnostic for brain tumours.

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James Carter

Postdoc

Palmer lab

Accelerating Drug Discovery using Artificial Intelligence

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Vigneshwari Subramanian

Postdoc

Palmer lab

(based in AstraZeneca in Sweden)

Accurate Permeability Prediction for New Modalities

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Robert Cordina

PhD student

Tuttle Lab

Using Molecular Dynamics simulations to understand chocolate behaviour

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Daniel Fowles

PhD student

Palmer lab

Towards First-Principles Calculation of Physicochemical Properties in Pharmaceutical Drug Discovery

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Alexander van Teijlingen

PhD student

Tuttle lab

Reducing peptide self-assembly search space via active machine learning of sample space.

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Jonathan Conn

PhD student

Palmer lab

Augmenting Molecular Simulation with Artificial Inelligence

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Krystian Kolodziejczak

PhD student

Murphy and Tuttle labs

Elucidation of radical and single electron transfer mechanism via DFT

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Nathan Gittens

PhD student

Palmer lab

Probing protein structure, dynamics and interactions using biophysical, structural and computational approaches.

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Rose McHardy

PhD student

Palmer lab

Artificial Intelligence in Computational Drug Discovery

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Abdullah Ahmad

PhD student

Palmer lab

Multiscale Models for Molecular Solvation

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Hamish Swanson

PhD student

Tuttle lab

Peptoid self-assembly

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Hayley Russell

PhD student

Palmer lab

(co-supervised with Dr David Nelson and Dr Marc Reid)

Machine Learning for Directed Screening

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Luke McCartney

MSci student

Palmer lab

Salt effects on organic molecules

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Benjamin Clark

MChem student

Tuttle lab

Coarse-grained modelling of sugar formulations

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Duncan Ross

MChem student

Tuttle lab

Using Density Functional Theory to investigate an unexpected hydroboration decomposition pathway.

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George Lawson

MChem

Tuttle lab

Coarse-grained simulations of man-made polymers

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Daniel Hart

MSci student

Palmer lab

Exploring the stability of dsDNA using non-equilibrium molecular dynamcis simulations

Daniel Gaimster

MSci student

Palmer lab

Theory and Informatics methods to compute octanol-water partition coefficients