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Here is the summary of responses I’ve obtained for my
post last week (following my recent search in the
----------------------------------------------------------------------------------- Original Post: ----------------------------------------------------------------------------------- Greetings to all, I’ve been having a discussion with some of my
colleagues about forcefields and the question came
about the use of a proper forcefields for macrocyclic molecules, given our recent NMR developments
here. I’ve been modeling these types of molecules for about 2 years now
and have been using a modified MMFFF94s forcefield
for all conformational searches for various reasons but mostly as this in my
opinion, is the best forcefield at hand for me right
now. Are any of you aware of special forcefields
or have developed a specific forcefield for macrocycles? Or then again, what forcefields
are you using for macrocyles? Your opinion/experience
on this is most valuable to me. Again, many thanks to the APM ----------------------------------------------------------------------------------- Responses: ----------------------------------------------------------------------------------- 1) I have used the MMFF94 to determine the
structure of 3 derivatives of erythromycin. Erythromycin is a 14-membered
macrocyclic ring to which is
appended two sugar residues. I am confident in the results.
I use the force field through SYBYL and employ a number of approaches in an
attempt to search conformational space thoroughly. Wayne E.
Steinmetz 2) Hi Axel, A few years ago I was working on
Cheers, 3) Dear
Alex, One
attempt to develop a specific force field for macrocyclic
polyketides is described in "Kahn, K.; Bruice, T. C. Parametrization of
OPLS-AA force field for the conformational analysis of macrocyclic
polyketides. J. Comput.
Chem. 2002, 23, 977-996"
However,
there is little macrocycle-specific in this
parameterization; it was more focused on parameterizing
individual functional groups that are found in the polyketide
FK506. Best
wishes, Kalju ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr.
Kalju Kahn ----------------------------------------------------------------------------------- Many thanks to all who have replied, APM ----------------------------------------------------------------------------------- |