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Wickstrom, L., He, P., Gallicchio, E. and Levy, R.M. (2013) Large Scale Affinity Calculations of Cyclodextrin Host-Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process. Journal of Chemical Theory and Computation, 9, 3136-3150.
http://dx.doi.org/10.1021/ct400003r

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