Pregled bibliografske jedinice broj: 176371
Cluster analysis as a tool for molecular fragmentation in the search of low-energy conformations by the overlapping spheres method
Cluster analysis as a tool for molecular fragmentation in the search of low-energy conformations by the overlapping spheres method // Program & Book of Abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.).
Dubrovnik: Interuniverzitetski centar Dubrovnik (IUC), 2003. (predavanje, nije recenziran, sažetak, znanstveni)
CROSBI ID: 176371 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Cluster analysis as a tool for molecular fragmentation in the search of low-energy conformations by the overlapping spheres method
Autori
Raos, Nenad ; Žuža-Mak, Lora
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Program & Book of Abstracts
/ Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Dubrovnik : Interuniverzitetski centar Dubrovnik (IUC), 2003
Skup
The 18th Dubrovnik Internationa Course & Conference on the Interfaces amond Mathematics, Chemistry and Compluter Sciences
Mjesto i datum
Dubrovnik, Hrvatska, 23.06.2003. - 28.06.2003
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Nije recenziran
Ključne riječi
overlapping spheres; cluster analysis; conformational analysis; 1-aminocyclopropane-1-carboxylic acid
Sažetak
The overlapping spheres (OS) method is based on the change of the molecular conformation by applying a repulsive potential dependent on the overlapping volume of the central sphere and the van der Waals spheres of neighbouring atoms. In spite of its conceptual and computational simplicity, the oS method has a disadvantage that its results depend on the radius (Rv) na the position of the central sphere. Conventionally, the center of the central sphere is situated at the geometrical center of the molecule or its molecular fragment, which was defined topologically. The new fragmentation method based on cluster analysis (Ward's method) is not deplendent on molecular topology but on molecular topograplhy. The center of the central sphere was situated at the geometrical center of the larger of two clusters, i. e. molecular fragments. The new procedure was checked on three aliphatic hydrocarbon molecules with warious degree of branching, and on three diastereomers of copper(II) bis-chelates with 1-[N-(tert-butoxycarbonyl)amino]-2-hydoxyhethylcyclopropane-1-carboxylic acid. The cluster method of fragmentation is lessd subjective and generally more efficient than the old one (based on topological fragmentation). Moreover, the procedure is suitable for automation, since the fragmentation is dependent on molecular conformation.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
