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The generation of 3D models of host-guest complexes

✍ Scribed by Jens Sadowski; Christine Rudolph; Johann Gasteiger

Book ID
102983710
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
631 KB
Volume
265
Category
Article
ISSN
0003-2670

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✦ Synopsis

A program has been developed for the completely automatlc generatlon of 3D atonuc coordmates of orgamc molecules Thus system has been extended also to process polymacrocychc structures, allowmg complex host molecules to be modelled A three-step approach has been developed for modellmg the geometry and energies of host-guest complexes which avolds the problem of bemg trapped m local munma Two examples are given that dlustrate that fine expenmental detads can be derived from this approach

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