Welcome to the Computational Science portal
We are located in the Molecular Biosciences Building (#76) at the University of Queensland, St Lucia campus, Brisbane.
The head of the Molecular Dynamics (MD) group is Professor Alan Mark.
The MD Group concentrates on dynamical simulation of biopolymers and lipid aggregates. The aim is to understand and predict macroscopic (experimentally observable) behaviour of complex biomolecular systems on the basis of interactions between atoms.
The Automated Topology Builder (ATB) and Repository is an online repository for molecular topologies, structures and pre-equilibrated systems for GROMOS, GROMACS and CNS. Any visitor to the site can submit a small molecule to the builder to build a new topology. Also, manually curated topologies of specific molecules may be downloaded. The site is at http://./atb/.