ab initio potential energy surface and second virial coefficient for asp-his-ser trimer

نویسندگان

r. faham

m. monajjemi

f. mollaamin

m. khaleghian

چکیده

hf level of ab initio calculations with basis-set 6-31g including full counterpoise correction hasbeen applied to compute the asphis potential with the ser and hisser potential with the asp inasphisser trimer. the potential energy surface has a minimum of -16.765 kcal/mol in r1=1.912nm and r2=2.719 nm. the optimum computed curves for two interactions were fitted withintermolecular pair potential models, including of lennard-jones, kihara, buckingham exp-6 andbuckingham exp-6-8 potentials. the buckingham exponential potentials gave the best fit. thesepotentials have been used to calculate the second virial coefficient for asphis-ser and asp-hisserinteractions. as we expected b2 for asp-hisser interaction was more negative from asphis-serinteraction.

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Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

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عنوان ژورنال:
journal of physical & theoretical chemistry

ISSN

دوره 4

شماره 3 2007

کلمات کلیدی

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