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Molecular Dynamics of Cucurbituril Host-Guest Chemistry
Molecular dynamics (MD) simulations have been used to study the dynamics of the inclusion complexes of Methyl viologen (MV) with cucurbit[n]uril, CBn, (where n = 6, 7 and 8) in aqueous solution. The obtained MD trajectories were analyzed and post processed using Molecular Mechanics-Poisson Boltzmann Surface Area (MM–PBSA) method to shed some light on the guest-host intermolecular forces that play a significant role in the formation of the CB inclusion complexes.
Related Publications:

I. El-Barghouthi, M. I., Assaf, K., Rawashdeh, A. M. (2010) Molecular Dynamics of Methyl Viologen Cucurbit[n]uril Complexes in Aqueous Solution. J. Chem. Theory Comput. 6: 984- 992.

II. Rawashdeh, A. M., El-Barghouthi, M. I., Assaf, K. I., and Al-Gharabli, S. I. (2009). Complexation of N-methyl-4-(p-methyl benzoyl)-pyridinium methyl cation and its neutral analogue by cucurbit[7]uril and U cyclodextrin: a computational study. J Incl Phenom Macrocycl Chem. 64: 357–365.
Benzoylpyridinium cations and Derivatives
Related Publications:
I. Yang, J., Rawashdeh, A. M., Oh, W., Sotiriou-Leventis, C., and Leventis, N. (2004). Redox active star molecules incorporating the 4-benzoylpyridinium cation: implications for the charge transfer efficiency along branches vs. across the perimeter in dendrimers J. Am. Chem. Soc. 126(13): 4094-4095.

II. Leventis, N., Rawashdeh, A. M., Elder, I. A., Yang, J., Dass, A., and Sotiriou-Leventis, C. (2004). Synthesis of Ru(II) tris(1,10-phenanthroline)- electron acceptors dyads incorporating the 4-benzoyl-N-methylpyridinium cations or N-benzyl-N´-methylviologen. Characterization in fluid and frozen solutions, and on silica Aerogels. Chem. Mater. 16(8): 1493-1506.

III. Rawashdeh, A. M., Thangavel, A., Sotiriou-Leventis, C., and Leventis, N. (2008). Control of the Ketone to gem-Diol Equilibrium by Host-Guest Interactions. Organic Letters. 10(6): 1131 1134.
Nano-engineering Strong Silica Aerogels
The development of advanced materials for usage as supramolecular materials and in the fabrication Organic LED (OLED)
Computational organic and organometallic chemistry