SCHEDULED MAINTENANCE
The self-consistent reaction field model is used with an ab initio wavefunction to predict the structure and energetics of conformers of the alanine dipeptide in aqueous solution; the predictions are in good agreement with the limited experimental data available and with molecular dynamics simulations.
I. R. Gould and I. H. Hillier, J. Chem. Soc., Chem. Commun., 1993, 951 DOI: 10.1039/C39930000951
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