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We use in this study the latest of the AMBER potential parameters set discussed in
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We use in this study the latest of the AMBER potential parameters set discussed in W. D. Cornell, P. Cieplak, C. I. Bavly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. Kollmann, J. Am. Chem. Soc. 117, 5179 (1995).
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For more information regarding the relation between the characteristic frequency and the mass of the extended variable the reader is referred to Ref. 10
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For more information regarding the relation between the characteristic frequency and the mass of the extended variable the reader is referred to Ref. 10.
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34
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85043042648
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A. Van der Waals contact was arbitrarily defined as the sum of the Lennard-Jones radii of the two atoms given by the potential force field multiplied by 0.7
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A. Van der Waals contact was arbitrarily defined as the sum of the Lennard-Jones radii of the two atoms given by the potential force field multiplied by 0.7.
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