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An analytic ring closure condition for geometrical algorithm to search the conformational space
(Elsevier Science, 2000-07-24)
The recently reported geometrical algorithm to search the conformational space (GASCOS) scans conformational space exhaustively using an internal coordinate tree search. Using only geometrical operations and a set of ...
Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations
(Elsevier Science, 2001-02-28)
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 ...