Computational Chemistry Research

Computational Chemistry is but one component from many that contributes to the world of Science.  This particular science allows chemists to study and solve complex, challenging or unobserved chemical phenomena by running calculations on computers based on computer science and mathematical techniques.  The areas computationally investigated include material science i.e. nanotechnology, biopolymers and crystallography; environmental sciences; reaction conditions such as kinetics and mechanisms. Thermodynamics and structure-property-activities of compounds that are important to the environment are explored; life sciences such as molecular biology, genomics, proteomics and medicinal chemistry e.g pharmacology. 

Current research in computational chemistry includes simulation studies of Vitamin B12 analogues.  Vitamin B12 and its analogues are unique because of the organometallic bond it contains.  The two bioactive forms of vitamin B12, Methylcobalamin and Adenosylcobalamin, have intrigued chemists for many years because of their different behaviour in an enzymatic environment.  Gaussian 09 software, various visualisation programs (GaussView, ChemCraft, HyperChem and Mercury) and the computer clusters based at the Centre of High Performance Computing (CHPC) is extensively used to comprehensively explore factors that affect the reactions of Vitamin B12 analogues under different environmental conditions.