Bayesian conformational analysis of ring molecules



AbstractIn this paper we address the problem of classifying the conformations of mmembered
rings using experimental observations obtained by crystal structure
analysis. We formulate a model for the data generation mechanism that consists
in a multidimensional mixture model. We perform inference for the proportions
and the components in a Bayesian framework, implementing an MCMC Reversible
Jumps Algorithm to obtain samples of the posterior distributions. The method is
illustrated on a simulated data set and on real data corresponding to cyclo-octane
structures.
KeywordsCycloalcanes, Reversible Jumps, Conformational Analysis, Mixture
TypeJournal paper [With referee]
JournalJournal of Chemometrics
Year2005    Month December    pp. 35
BibTeX data [bibtex]
IMM Group(s)Mathematical Statistics