Using Sculptor For The Simultaneous Assembly Of Atomic Components Into Volumetric Maps

An important challenge, especially from a computational standpoint, is the integration of data from different biophysical sources, by providing efficient algorithms and user-friendly software tools. We propose a new, integrated software system that combines extensive visualization capabilities with molecular modeling algorithms for the analysis of multi-scale data sets. Such an integrated package has various advantages - the user-interface not only eases the typically steep learning curve of pure algorithmic techniques, but it also permits an instantaneous analysis and post-processing of the results. In addition, we show that such a system is also highly beneficial in the case of low-resolution data sets, which are often difficult to interpret by fully-automatic docking tools. Therefore, we propose a peak-selection that enables the user to explore the score landscape of a black-box docking algorithm. This semi-interactive technique is accompanied in Sculptor by a novel simultaneous, multi-body refinement procedure. An integrated modeling approach also demands high-quality, special purpose visualization techniques, that are able to represent complex molecular assemblies in real-time, using modern GPU programming techniques. The proposed software system is freely available on our website, http://sculptor.biomachina.org.