info:eu-repo/semantics/article
Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
Fecha
2001-02-28Registro en:
Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations; Elsevier Science; Journal of Molecular Structure Theochem; 536; 2-3; 28-2-2001; 173-188
0166-1280
CONICET Digital
CONICET
Autor
Santagata, Luis Nicolás
Suvire, Fernando Daniel
Enriz, Ricardo Daniel
Resumen
We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures.
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