The bioinformatics revolution has led to an exponential increase in the availability of data on gene location, expression, and function for thousands of species. In the midst of this eruption of data, however, time and resources are often lacking for the analysis of information beyond that encoded by sequence alone. While proteins are the traditional candidates for detailed structural analysis,...

Prediction of three-dimensional structure of cathepsins, and molecular dynamics simulations of cathepsin S were studied by interaction with the drug molecule with virtual screening 681,158 compounds from ZINC database. The result of study showed top 1 ranked was obtained with drug molecule ZINC 23215439 reaction with cathepsin S. This demonstrates that the active site of cathepsin S Cys25, His1...

The large number of experimentally determined protein 3D structures is a rich resource for studying protein function and evolution, and protein structure comparison (PSC) is a key method for such studies. When comparing two protein structures, almost all currently available PSC servers report a single and sequential (i.e. topological) alignment, whereas the existence of good alternative alignme...

Julian Gough began his research career in structural bioinformatics, but soon combined this with genomics and sequence analysis to study evolution, also producing the SUPERFAMILY database of structural domain assignments to genomes. Gough continues to examine molecular evolution across all species and applies bioinformatics at multiple levels; most recently to intrinsic protein disorder, functi...