Finding a Molecular Conformation Space

This is a more realistic way of modeling than the attraction/repulsion method.

Conformation Space: The totality of all admissible positions of a linkage

Conformation matrix for water (from R. Randell, 1988, "A Molecular Conformation Space"):

             H(1)              H(2)        O
H(1)         N                 N           S(c1)
H(2)         N                 N           S(c1)
O            S(c1)             S(c1)       N

Using this method, and realistic restrictions on bond length and angle, two chemically accurate conformations of the molecule cyclohexane can be obtained:
^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M Please enable Java for an interactive construction (with Cinderella).^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M ^M Please enable Java for an interactive construction (with Cinderella).^M

back