Proceedings - Interdisciplinary Center for Nanotoxicity

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144 Conference on Current Trends in Computational Chemistry 2009 Figure 2. Representations of the linear spin density for the truncated L = 11 SWNT (a) and the capped L = 10 (b) with CH adsorbed at selected sites, versus the tube length. In all calculation, a plane wave basis was used in conjunction with three‐dimensional periodic boundary conditions [1]. From our results, the SWNT spin density distributions largely govern the adsorption energy variations at non‐equivalent sites of attachment and are therefore of crucial importance for the correct representation of the interaction between finite SWNT substrates and hydrocarbon radical adsorbates. [1] J.Furthmueller, J.Hafner, G.Kresse, Phys. Rev. B50, 15606 (1993).
Conference on Current Trends in Computational Chemistry 2009 Complexes of Urea and Trimethylamine‐N‐oxide with Small Dipeptides and Tripeptides: Binding Energies and Hydration Free Energies Shuo Yao, Katherine Munroe, and David H. Magers Computational Chemistry Group, Mississippi College Both urea and trimethylamine‐N‐oxide (TMAO) (Figure 1.) are small molecules with large dipole moments, and both are easily dissolved in water. Urea is commonly used to denature biological macromolecules such as proteins and DNA. In contrast, TMAO is known to induce structure in these same molecules. Each of these small polar molecules is thought to interact differentially with water. Water also plays a role in stabilizing macromolecular structure. In the current study results are presented investigating the theoretical water binding properties of urea and TMAO to understand their differential activities. Specifically, the binding energies of both systems with three and with six water molecules are investigated, and the free energy of solvation for each system is computed using a polarizable continuum model. Figure 1. trimethylamine‐N‐oxide In addition, we are beginning to investigate how these molecules interact with peptides. Optimum structures of complexes of a dipeptide of glycine with one or two molecules of either urea or TMAO are determined and their binding energies and free energies of solvation are computed. Other dipeptide and tripeptide systems are also considered. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies for all complexes are computed using density functional theory. The DFT functional employed is Becke’s three‐parameter hybrid functional using the LYP correlation functional. We gratefully acknowledge support from the NSF (MRI‐0321397) and the W.M. Keck Foundation. 145
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Organizing Committee Shonda Allen-H
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68 Ag 36 (D 3d) Ag 42 (D 3) Ag 48 (
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76 Table 2. Calculated scale factor
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86 Isodesmic Model Conference on Cu
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Proceedings - Interdisciplinary Center for Nanotoxicity

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