Wj. Skawinski et al., THE APPLICATION OF STEREOLITHOGRAPHY TO THE FABRICATION OF ACCURATE MOLECULAR-MODELS, Journal of molecular graphics, 13(2), 1995, pp. 126-135
The process of stereolithography, which automatically fabricates plast
ic models from designs created in certain computer-aided design progra
ms,: has been applied to the production of accurate plastic molecular
models. Atomic coordinates obtained from quantum mechanical calculatio
ns and from neutron diffraction data were used to locate spheres in th
e I-DEAS CAD program with radii propertional to the appropriate van de
r Waals radii. The sterolithography apparatus was used to build the mo
dels using a photosensitive liquid resin, resulting in hard plastic mo
dels that accurately represent the computed or experimental input stru
ctures. Three examples are given to illustrate how the models can be u
sed to interpret experimental structure-activity data for systems of b
iological importance or host-guest chemistry: (1) Interpretation of ki
netic data for the formation of a stable blocking complex between amil
oride analogs and the epithelial sodium channel, (2) interpretation of
binding and neural activity data for the interaction of certain amino
acids and their analogs at the L-alanine taste receptor of the channel
catfish, and (3) interpretation of shape! selectivity and rate accele
ration in cyclodextrin catalysis using models of the neutron diffracti
on structure of beta-cyclodextrin and of the transition state for the
cleavage of phenyl acetate by the secondary hydroxyl oxygen of beta-cy
clodextrin.