Insights Into Molecular Graphics

Computational methods are widely applied by chemists and biologists to accelerate life science research. Graphically representing molecules, their structures and their attributes has long been a developing field in the life sciences industry since the 1980’s. Owing to the advances in computational technology and the advent of powerful graphical engines, the boundaries for Molecular graphics (MG) spawning from Molecular modelling have been never ending.

 

Being a major back bone for Pharmaceutical research, this sector has significant applications in nano-scale R&D. With the molecular modelling industry revenues estimated to be above 2.5 billion $ for 2007, there is immense competition in the field of Molecular graphics with regards to technical innovation and structural interpretation. Evolving from the basic Watson and Crick’s model of the DNA structure, this industry has seen tremendous growth in the past few years. Pushing the limits of display technology, MG has seen various cycles of separation and integration of compute-host and display. Coupled with coded algorithms and hardware specific approaches, initial setups were found to be cumbersome, non- graphic and expensive. With the introduction of hardware non-reliable stand alone packages such as Jmol, RasMol (browser employing the JAVA platform) and CDK (Chemistry Development Kit), the industry is at a steady growth phase.

Current challenges and opportunities in the market:
Like any growing industry, there are challenges to be met with respect to product rendering, application range and technical innovation. The ability to figure and compute on a small scale, whether it be the micro-scale or nano-scale, is fundamental to a broad range of industrial and research applications in information technology, advanced materials and biotechnology. With growing research interests in the fields of pharmacokinetics and proteomics, the need for more interactive and powerful viewing engines has always been a challenge to meet. Conceptualizing and introducing a powerful graphics package catering to this field of science takes considerable amount of time and money. And moreover commercializing such packages always has been difficult as researchers generally look for cheaper or rather free programs available over the internet. Most viewing and browsing packages are supplied to an extent as shareware or freeware versions. The general trend followed in today’s fast growing markets is always been on the up-gradation of existing graphics technologies to give better results.

Technology issues form a crucial area of development in the molecular graphics sector. However, it is important that technology issues are not purely investigated as an area in their own rights but R&D efforts should also take user perspective into account. This includes developing ways and methods that allow content providers to author and deliver content to multiple devices running multiple software. In turn, this requires sophisticated tools for creation and delivery, which are easy to use and more flexible. Without these tools there will be no services or manageable content in volume.

 

The key services provided by any basic MG packages are displaying stick figures and space filling molecular structures from the a range of file formats (More formats possibly increase demand), Animating molecular trajectories stored in the DCD (Design CAD Drawing) file format followed by interactively measuring the bond angels, lengths and torsion angels. Catering to Drug designing (Basic applets written in JAVA or coded using Standard C), packages concentrate on real time display of colour, line and surface displays of several interacting molecules qualitatively monitoring their stereo chemistry. Software compatibility has always been seen as an unwanted glitch in the industry. Multi platform capabilities allow easier data integration and easy access by the end-users. Development of unified interfaces for diverse underlying applications and development of models of multimodal, multidimensional platforms make the usage very trouble-free and powerful.