On the Balance of Simplification and Reality in Molecular Modeling of the Electron Density.

摘要: Fused-sphere (van der Waals) surfaces and their variants such as solvent accessible molecular are simple models that commonly used for many diverse purposes across a broad range of scientific disciplines due to low computational resource demands. require atomic radii be defined. Many different have been proposed, with each set being applicable relatively limited scope types or situations. The large number differing sets actually serves emphasize the simplicity model its inability accurately represent reality molecule: electron density. By measuring similarity fused-sphere, fuzzy calculated density representations small molecules via symmetric volume differences shape group method, it can seen fused-sphere very poor at representing real electronic charge distribution molecules, especially where π bond systems, lone pair electrons, aromatic rings involved. Larger conceivably, will even more poorly represented. With advances in power modeling techniques arrive high-quality already existence, abandoning use should considered applications.