There are four torsion sampling options in a MacroModel conformation search. What is the difference?

The four options provide sampling for an increasing number and type of torsions. These options customize the search indicating which of the torsions around amide, ester, azo and imido groups are selected for sampling during the Automatic Setup process.

Restricted: Do not sample amide and ester derivatives or other planar groups. Torsional constraints are applied to ensure that the relative conformation of these groups is maintained during the MCMM and minimization process.

Intermediate: Sample the torsions of amide or ester linkages of non-standard groups like anhydrides, carbamates, and hydrazones. Normal ester and amide linkages are not sampled, nor are azo and imido linkages.

Enhanced: Sample all amide-like and ester-like linkages, including standard amides and esters. Azo and imido linkages are not sampled.

Extended: Sample rotations around C=N and N=N bonds, in addition to all amide and ester derivatives.

Keywords: Maestro, MacroModel

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