01408nas a2200205 4500008003900000022001400039245013500053210006900188260001300257490000700270520072600277653001101003653002501014653002001039100001301059700001801072700002401090700002101114856006701135 2011 d a0957-023300aDensity functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine0 aDensity functional theory DFT calculations of the proton nuclear cNOV/20110 v223 a{H-1 nuclear magnetic resonance spin-Hamiltonian parameters: chemical shifts delta and indirect spin-spin coupling constants J, have been calculated for serine, a brain metabolite. Serine molecules in the gas-phase as well as in solution in water have been investigated using density functional theory. Solvent and conformer effects as well as zero-point vibrational corrections have been taken into account. For the non-vibrating molecule, the best agreement is obtained when solvent and conformer effects are included. Zero-point vibrational corrections improve the agreement with experimental values, leading to a root mean square deviation of 0.05 ppm for chemical shifts and 0.7 Hz for spin-spin coupling constants.}10aFrance10aImagerie cérébrale10areseau_national1 aAtieh, Z1 aAllouche, A R1 aGraveron-Demilly, D1 aAubert-Frecon, M uhttps://www.creatis.insa-lyon.fr/site7/fr/publications/ATIE-11