"Nuno R. L. Ferreira" wrote: > > I am calculating a nmr structure of a peptide in methanol. > From what I read, this database comes from crystal structures. > So, can I apply these a priori restraints? Or is this approach only valid for > aqueous solution nmr structures determinations?
For peptides, it is probably reasonable to use the DELPHIC torsion potential for structures calculated in non-aqueous solvents. This is because the locations of populatable regions of torsion angle space, and their relative populations, are almost entirely determined by excluded volume effects, which obviously don't depend on the solvent. However, it is probably not reasonable to use the DELPHIC torsion potential to calculate nucleic acid structures in non-aqueous environments. Nucleic acids have far more degrees of freedom along their backbones than peptides, and their populated regions are determined far more by electrostatic effects, which will obviously change with the solvent. --John Kuszewski -- Dr John Kuszewski 301-594-5831 (voice) 301-402-2867 (fax) [email protected]
