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Project Descriptions:

Potential Energy Surfaces

Solvated Species

CH5+

Porous Crystalline Species

Temperature Effects on Structure

Photodissociation Dynamics

Computational Drug Design

Osteoporosis

Hydrogen Bonding

 

 

Project Summaries

Potential Energy Surfaces

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

Deborah Crittenden, Keiran Thompson
(with Prof Mick Collins, ANU)
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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.

Deborah Crittenden, Keiran Thompson
(with Prof Leo Radom, Chemistry, Sydney)
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CH5+

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

Deborah Crittenden, Keiran Thompson
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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.

(with Prof Mick Collins, ANU, and Prof Mark Gordon, Iowa)
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Temperature Effects on Structure

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

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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.

Deborah Crittenden, Keiran Thompson
(with A/Prof Scott Kable Chemistry, Sydney)
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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.

Deborah Crittenden, Truclam Nguyen
(with Dr Mary Collins, Pharmacy, Sydney).
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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.

Sue Corley
(with Dr Rory Clifton-Bligh, RNSH and A/Prof Arthur Conigrave, MMBS)
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Hydrogen Bonding

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

(with Professor Janet Del Bene, Ohio)
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