A Monte Carlo simulation with the statistical perturbation method has been employed to determine the relative stabilities among four representative conformations of the glycine zwitterion (GLYZ) in aqueous solution. The (φ, θ) = (0,0) and (60,0) conformations, in which the dihedral angle θ between the NCC and CCO planes is 0°, were found to be more stable than the (0,90) and (60,90) conformations, in which θ = 90°. The relative stabilities of these four conformations are well elucidated on the basis of solvent-solute interactions using two-dimensional radial distribution functions. Ab initio MO/GB calculations including the solvent effect via the generalized Born formula gave similar results for the relative stabilities of the four conformations in solution.
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