Welcome to the John Mitchell research group
Moved! Dr Mitchell has moved to the University of St Andrews this summer.
Ph.D. studentships in Modelling the Evolution of Enzyme Catalysis, Support Vector Machines for Enzyme Function Prediction and Computing Aqueous Solubility and Understanding Hydrophobicity in St Andrews are now available.
We are an Informatics and Computational Chemistry research group, now situated in the Biomolecular Sciences building at the University of St Andrews.
Research areas we are interested in are enzyme catalysis, protein-ligand interactions, molecular evolution and structural bioinformatics, computational toxicology, prediction of solubility and other molecular properties, and the classification of drugs used for doping in sport.
Here are presentations describing our recent work on The Chemistry of Protein Catalysis and In silico calculation of aqueous solubility.
We have developed the MACiE database of enzyme reaction mechanisms. Have a look at MACiE and read the accompanying Open Access paper in Nucleic Acids Research.
Our paper Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle was the number one
most accessed article in Molecular Pharmaceutics for January - March 2008.
Our paper Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P was the number four
most accessed article in the Journal of Chemical Information and Modeling for January - March 2008.
The Protein Ligand Database (PLD) is available online.
You may be interested in our publications (e.g. scoring functions, odour prediction), or a compilation of resources that we use in our work (datasets containing structures and properties, list of EC-PDB-CATH correspondences, etc.).