Victorian Partnership for Advanced Computing

High performance computing was used to investigate the effects of resistance mutations within a crucial enzyme of Human Immunodeficiency Virus (HIV) towards a range of antiviral drugs. New methods of assessing drug binding using averaging molecular interactions over longer molecular dynamics simulations of the drug and enzyme in a solvated environment correlated well with clinical experience. This method is hoped to be useful in assessing treatment options for patients presenting with new drug resistance profiles. HIV currently affects approximately 40 million people worldwide and although a number of antiviral drugs are available for treatment, the virus often develops resistance to these medications. Changing to alternate drugs can often lead to further resistance until no drug choices remain for the patient, and thus can not be used as a long term strategy to overcome this issue. Download full PDF 165KB