ISSN:
0040-5744
Keywords:
Key words: Relative shape envelopes
;
Electronic densities
;
Solvent
;
solute interactions
;
T-hulls
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. The relative shapes of molecular electron density contour surfaces (MIDCO’s), and various molecular shape constraints in solvent–solute interactions, in external electromagnetic fields and within enzyme cavities, are representable by electron density T-hulls, introduced earlier. Three general properties of T-hulls are proven, serving as the justification of a recently proposed computational scheme of molecular similarity measures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114847
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