HUNTER: A conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry
✍ Scribed by Weiser, J�rg; Holthausen, Max C.; Fitjer, Lutz
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 451 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
A new conformational search program, HUNTER, connected Ž . with the force fields MMP2 and MM3 92 is presented. The program accepts all types of molecules with most different substructures, considers stereochemical facts, and covers conformational space efficiently and completely. The most important facilities are an automated analysis of the stereochemistry including topographical facts, a separate perturbation of the acyclic and cyclic parts of the molecule using modified corner flapping, and an incremental rotation around single bonds with fixed flap and rotation angles, respectively; an exclusion of high energy structures by simulated annealing; the choice of the conformer lowest in energy, which is new as an initial structure for the next sampling run; and the use of a reduced set of dihedral angles to define a conformation. A specifically devised graphic interface, SERVANT, is used to feed in and control all informations necessary for a program run and to visualize the results. Most of the parameters are user-defined and thereby allow a flexible search, including a search for the most stable diastereomer. The efficiency of the different Ž . Ž . parameter sets was tested in calculation with cycloundecane 12 , Z -oct-3-ene Ž .
Ž . 13 , and sipholenol-A monoacetate 14 . The best performance regarding the Ž . number of different low-energy conformers was achieved with 60Њ 14 and 90Њ