The ATB was developed to facilitate the parameterisation
of molecules for use in molecular dynamics simulations and free energy
calculation. It grew from a project focused on obtaining consistent
parameters molecules for use in fragment based drug design within the
group of Prof Alan E. Mark at the University of Queensland. Over the
last decade the ATB has grown dramatically. The site currently has over
22,000 registered users, parameters for > 970,000 molecules and a
wide variety of tools for molecular comparison and discovery. The site
provides optimised geometries, heats of formation calculated using
different levels of theory, coordinates and parameters in a variety of
formats for use in a range of different simulation packages and
modelling tools. The ATB is free for academic use, the repository forms
part of the Australian Computational and Simulation Commons and the code
that underpins the public site has been licensed to a range of
commercial entities.
The purpose of this user engagement survey is to help us plan the next phase of
the project. Your feedback will be used to better understand how the
ATB is being used, learn where the ATB might be improved and help
prioritise future work to maximise the utility of the site.
This is an anonymous survey and the ATB is used in research and teaching across the
globe. To help us understand your responses we first need some general information about yourself and how you use the ATB.
