title: Solution structure of folic acid. Molecular mechanics and NMR investigation.
abstract: The structure of folic acid in solution was investigated by nuclear magnetic resonance (NMR) and theoretical calculations. Dynamical information and geometrical constraints were obtained by carbon-13 relaxation study, homo-nuclear NOESY spectra and hetero-nuclear 1H-13C NOE experiments. This set of experimental data was used for the molecular mechanics and molecular dynamic calculations. The accuracy of the final structure was established by the R(NMR) factor, which was calculated comparing the experimental NOESY cross-peaks intensities and the corresponding values simulated by using the complete relaxation matrix analysis (CORMA) approach.
authors.affiliation: Department of Chemical and Biosystem Sciences, University of Siena, Via A. Moro, 2-53100 Siena, Italy. cbonechi@unisi.it
authors.forename: C
authors.initials: C
authors.lastname: Bonechi
authors.forename: A
authors.initials: A
authors.lastname: Donati
authors.forename: R
authors.initials: R
authors.lastname: Lampariello
authors.forename: S
authors.initials: S
authors.lastname: Martini
authors.forename: M P
authors.initials: MP
authors.lastname: Picchi
authors.forename: M
authors.initials: M
authors.lastname: Ricci
authors.forename: C
authors.initials: C
authors.lastname: Rossi
mesh_terms: D002247:Carbon Isotopes; D005492:Folic Acid / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular; D012996:Solutions; D013816:Thermodynamics
chemical_list: D002247:Carbon Isotopes; D012996:Solutions; D005492:Folic Acid