It's difficult and time-consuming to produce accurate computer models of molecules, primarily because traditional modeling methods are limited in their ability to handle alternative molecular shapes and, consequently, are subject to multiple errors.
Moreover, the traditional approach uses mathematical formulas or algorithms that are run sequentially, refining the structural details of the model with each separate algorithm -- a method that has been revolutionized by personal computing, but still requires labor-intensive human intervention for error correction.
A new method developed by scientists on the Florida campus of The Scripps Research Institute (TSRI) takes another tack entirely, combining existing formulas in a kind of algorithmic stew to gain a better picture of molecular structural diversity that is then used to eliminate errors and improve the final model.
The method was described in a paper published online ahead of print on September 26, 2013 by the journal Structure.
[source: internet]
