The calculated spectra can then be compared to experiment so that deductions about surface conformations can be made. Gaussian Methods for Molecular Shape. Drug design techniques use a variety of computational Chemistry approaches. One of the simplest of these gives a very simple representation of molecular shape in which molecules are represented as arrays of overlapping van der Waals hard spheres. Such a simple representation of shape can be used quite effectively to determine whether a substrate is of the correct size and shape to fit into the active pocket of an enzyme.
Hard spheres are relatively simple conceptually, but troublesome computationally.
We have been able to replace hard sphere shape technology with a gaussian version. Gaussians are widely used in quantum Chemistry where they have revolutionised the subject. Our gaussian shape methods are being used to give a fast and effective determination of molecular volumes, areas, and shape indices. We have produced a fast and accurate docking procedure which overcomes the computational difficulties of hard sphere methods. Optical properties of semiconducting organic polymers.