Does ROTATE perform a systemic and exhaustive search in conformation space?
ROTATE uses a knowledge base of preferred torsion angles of acyclic, rotatable bonds (or rotors). These torsion angles have been derived from a statistical analysis of the conformational preferences of open-chain portions
in small molecule crystal structures xray taken from the CSD system (Cambridge Structural Database) and are stored in the so-called torsion angle library (TAL). Therefore, ROTATE does not perform a "classical" systemic and exhaustive search, but exhaustively searches in this space of allowed torsion angles spanned by the TAL and the generated conformations are biased towards xray geometries.
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