International
Tables for Crystallography Volume F Crystallography of biological macromolecules Edited by M. G. Rossmann and E. Arnold © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. F. ch. 17.2, pp. 365-366
Section 17.2.5. Looking ahead
aThe Scripps Research Institute, La Jolla, CA 92037, USA |
Moore's law has already delivered on the promise of three-dimensional graphics capability for the desktop and laptop. The internet and World Wide Web have made molecular structure data and display software available to the masses. Have molecular graphics reached a stage of maturity beyond which only small incremental changes will be made?
The Human Genome Initiative and high-throughput structure determination are beginning to change the scope of the questions asked of molecular modelling. Prediction of function, interactions, and large-scale assembly and mechanism will become the dominant domain of molecular graphics and modelling. These tasks will challenge the capabilities of the hardware, software and, particularly, the user interface. New modes of interacting with data and models are coming from the computer-graphics community. Molecular docking and protein manipulation using force-feedback devices have been demonstrated at the University of North Carolina (Brooks et al., 1990). The same team has developed a `nanomanipulator' which couples a scanning atomic force microscope with stereoscopic display and force-feedback manipulation to control and sense the positioning and interactions of the probe within the molecular landscape (Taylor et al., 1993
). The challenge of bridging across the scales of size and complexity of the molecular world may lead us into the realm of virtual reality. Data from X-ray crystallography are being combined with data from large molecular complexes, characterized by electron microscopy. These data, in turn, can be integrated with those from optical confocal microscopy and other imaging techniques. With structures of molecules, assemblies and distributions, as well as data on molecular inventories, we can start to piece together integrated pictures of cellular environments, but with full atomic modelling at the base (Fig. 17.2.5.1
). Thus, while climbing around inside a protein molecule might not add much in the way of perceptual advantage, navigating through the molecular environment of a cell may prove to be instructive as well as inspirational.
References





