We investigate organic structure and reactivity using both experimental and computational methods, and we use chemical informatics to maximize the knowledge we can find in the results.
Analysing reaction mechanisms
We use computational methods to investigate the mechanisms
of reactions, including enzyme-catalysed processes,[1] and to design new reagents.
For example, binaphthol-like ligands are extremely important, but which enantiomer of the reagent produces which product?[2]
Solubility measurement and data analysis
We measure solubility to high accuracy using a potentiometric method. This has enabled us to construct a very accurate database, which has been used to run an international competition for solubility analysis and prediction,[3] and which is currently being extended. This work involves the synthesis and experimental analysis of drug-like molecules.
We also develop methods for automatically assembling and curating databases. and some of these resources are available on our website
Chemical informatics: getting the most out of experimental results
Can we trust experimental measurements? We simulate experimental data in order to check and explain the results. Our simulations of molecules in solution have given us new information about the effects of salts and sugars on biomolecules.[4] Our analyses of NMR data enable us to distinguish between series of similar structures for which limited analytical data are available.[5,6]
1. Enzyme Catalysis by Hydrogen Bonds J. Org. Chem. 2010, 75, 1831-1840. (DOI: 10.1021/jo901503d)
2. BINOL-Phosphoric Acid-Catalyzed Strecker Reaction J. Am. Chem. Soc. 2009, 131, 4070-4077. (DOI: 10.1021/ja808715j)
3. Findings of the Challenge To Predict Aqueous Solubility J. Chem. Inf. Model. 2009, 49, 1-5. (DOI: 10.1021/ci800436c)
4. Effects of K+ and Na+ on α-Poly-L-glutamate Conformations J. Am. Chem. Soc. 2009, 131, 10854-10856. (DOI: 10.1021/ja9030374)
5. NMR Shift Calculation J. Org. Chem. 2009, 74, 4597-4607. (DOI: 10.1021/jo900408d)
6. How Reliable are Force Fields? J. Chem. Inf. Model. 2009, 49, 944-955. (DOI: 10.1021/ci900009f)