RICON - THE COMPUTER-PROGRAM FOR THE QUANTITATIVE INVESTIGATIONS OF CYCLIC ORGANIC-MOLECULE CONFORMATIONS

Authors
ZOTOV AY PALYULIN VA ZEFIROV NS
Citation
Ay. Zotov et al., RICON - THE COMPUTER-PROGRAM FOR THE QUANTITATIVE INVESTIGATIONS OF CYCLIC ORGANIC-MOLECULE CONFORMATIONS, Journal of chemical information and computer sciences, 37(4), 1997, pp. 766-773
Citations number
34
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
4
Year of publication
1997
Pages
766 - 773
Database
ISI
SICI code
0095-2338(1997)37:4<766:R-TCFT>2.0.ZU;2-B
Abstract
The methods of quantitative conformational analysis of cyclic fragment s in molecules and the computer program RICON (RIng CONformations) dev eloped by us for this purpose are considered. Program RICON uses atomi c coordinates obtained from X-ray studies or force field/quantum chemi cal computations and allows one to analyze geometric parameters of a m olecule, to compute the puckering parameters of rings in the molecule using various methods, and to obtain a verbal description of a ring co nformation. The abilities of the program are described, and the exampl es of its application are given.