Dependence of the L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra

Article Abstract:

The chemical shifts and indirect spin-spin coupling constants of the L-alanyl-L-alanine (AA) molecule cation and zwitterion are measured and compared to values obtained by density functional computations for various conformers of the dipeptide. The NMR parameters are calculated with a limited accuracy, but the pH dependence of the chemical shifts for the dipeptide as well as for the alanine monomer is explained on the basis of the theory.

Science & research, Research, Cations, Density functionals, Density functional theory, Spin coupling, Zwitterions

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Dynamics of cellulose-water interfaces: NMR spin-lattice relaxation time calculated from atomistic computer simulations

Article Abstract:

Molecular dynamics simulations of cellulose are compared to spin-lattice relaxation times ([T.sub.1]) obtained from solid-state nuclear magnetic resonance (CP/MAS [super 13]C NMR) spectroscopy. The [T.sub.1] values for C4 atoms in surface chains at cellulose-water interfaces have agreed well with the experimental data, indicating that the force field has reproduced relevant surface dynamics at a sufficiently high level.

Lattice dynamics, Molecular dynamics, Cellulose

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