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Carbohydrates, quantum mechanical force

McNamara JP, AM Muslim, H Abdel-Aal, H Wang, M Mohr, IH Hillier, RA Bryce (2004) Towards a quantum mechanical force field for carbohydrates a reparametrized semi-empirical MO approach. Chem. Phys. Lett. 394 (4-6) 429-436... [Pg.297]

Hemmingsen L et al (2004) Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations. Carbohydr Res 339 937-948... [Pg.74]

Molecular mechanics force field developers have ba.sed their parameters on a variety of data types. However, there is often a bias towards data from isolated molecules, as obtained from gas-phase electron diffraction or ah initio quantum mechanics, because it can be assumed that there is no environmentally induced distortion. At least one spectroscopic force field for carbohydrates is under development, with the high precision of vibrational frequencies making attractive calibration data. However, purely spectroscopic force fields... [Pg.242]

See other pages where Carbohydrates, quantum mechanical force is mentioned: [Pg.354]    [Pg.113]    [Pg.27]    [Pg.71]    [Pg.935]    [Pg.129]    [Pg.440]    [Pg.441]    [Pg.285]    [Pg.29]    [Pg.220]    [Pg.220]    [Pg.221]    [Pg.228]    [Pg.276]    [Pg.277]    [Pg.409]    [Pg.147]   


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