Jordan Group

Our aims

We use novel techniques to study chemical reactions and quantum effects on structure. We also use computational methods to study the structure and activity of bioactive molecules in the context of drug design. 

Our research

We have developed and implemented a novel potential energy surface (PES) interpolation technique which uses high quality ab initio electonic structure calculations to develop very accurate PESs that describe the forces between atoms and molecules.

We have used these techniques to study chemical reactions and quantum effects on structure. We have also used computational methods to study the structure and activity of bioactive molecules in the context of drug design. 

Current projects include:

• Potential energy surfaces

We have developed novel interpolation techniques that allow us to generate very accurate analytic molecular potential energy surfaces

• Solvated species

We are using Quantum Diffusion Monte Carlo techniques to study and predict the structure and properties of relatively large molecules and clusters, particularly loosely bound solvated species.

• CH₅⁺

We have developed the first accurate PES for the controversial CH₅⁺ species and we have used this surface to characterize its fluxional structure.

• Porous crystalline species

We are extending our PES scheme to deal with non-metallic, porous crystals, creating the first chemically accurate descriptions of the forces within these materials.

• Temperature effects on structure

Structural changes will be modelled, as a function of temperature, using Path Integral Monte Carlo techniques

• Photodissociation dynamics

We are using our PES interpolation scheme to develop accurate PES describing photodissociation processes. We are then using classical dynamics to simulate photodissociation on these PES.

• Computational drug design

We have developed computational protocols to describe the structure of zwitterionic amino acids in aqueous environments and we are using these methods to predict the pharmacologic behaviour of new drug molecules.

• Osteoporosis

We have modelled the interaction of hydrated Ca²⁺, Mg²⁺ and Sr²⁺ ions with the amino acid residues implicated in the calcium sensing receptor. This has enabled us to identify a model binding site and allowed us to understand modelled the differences between the binding of Ca²⁺ and Mg²⁺ ions.

• Hydrogen bonding

We have investigated anharmonic effects in hydrogen bonds, particularly in proton-shared hydrogen bonds, correlating structural and IR and NMR spectroscopic properties.

Opportunities

For information about opportunities to work or collaborate with the Jordan Group, contact Meredith Jordan.