This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. This research project is dedicated towards understanding the role of divalent metal ions in defining the structure and dynamics of biopolymers (proteins and nucleic acids). We are using ab initio computations on model complexes to exaine the structure and energetics of metal ion-ligand interactions. Publications - Tiraboschi, G., Gresh, N., Giessner-Prettre, C., Pedersen, L.G., Deerfield, D.W. II. 1999. A joint ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands. Variations of the binding energy and of its components with the number and the charges of the ligands. Manuscript in preparation. Deerfield II, D.W.. 1999. The Interaction of a Model Carboxylate with Imidazole J. Mol. Struct. (THEOCHEM) submitted. Deerfield II, D.W., Pedersen, L.G.. 1997. Structure and Relative Acidity for a Zinc Finger J. Mol. Struct. (THEOCHEM) 419:221-226. Deerfield II, D.W., Fox, D.J., Head-Gordon, M., Hiskey, R.G., Pedersen, L.G.. 1995. The First Solvation Shell of Magnesium Ions in a Model Protein Environment with Formate, Water and X=NH3, H2S, Imidazole, Formaldehyde and Chloride as Ligands: An ab initio Study. Proteins 21:244-255. Deerfield II, D.W., Pedersen, L.G.. 1995. The First Solvation Shell of Magnesium Ions in a Model Nucleic Acid Environment: An ab initio Study. J. Biomol. Struct. Dynam. 13:167-180. Deerfield II, D.W., Fox, D.J., Head-Gordon, M., Hiskey, R.G., Pedersen, L.G.. 1991. The Interaction of Calcium and Magnesium Ions with Malonate and the Role of the Waters of Hydration: A Quantum Mechanics Study. J. Am. Chem. Soc., 113:1892-1899. York, D.M., Darden, T., Deerfield II, D.W., Pedersen, L.G.. 1992. The Interaction of Na(I), Ca(II) and Mg(II) Metal Ions with Duplex DNA. Int. J. Quantum Chem: Biol. Symp, 19:145-166. Cain, J.T., Deerfield II, D.W., Hiskey, R.G., Pedersen, L.G.. 1990. The Divalent Metal Ion Mediated Interaction of Proteins with Negatively Charged Membranes: A Model Study Employing Molecular Mechanics. Int. J. Peptide Protein Res., 35:111-116. Lapadat, M.A., Deerfield II, D.W., Pedersen, L.G. Spremulli, L.L.. 1990. Generation of Potential Structures for the G-Domain of Chloroplast EF-Tu(CHL) using Comparative Molecular Modeling. Proteins, 8:237-250. Deerfield II, D.W., Lapadat, M.A., Spermulli, L.L., Hiskey, R.G., Pedersen, L.G.. 1989. The Role of Hydrated Divalent Metal Ions in the Bridging of Two Anionic Groups. An ab initio and Molecular Mechanics Study of Dimethyl Phosphate and Formate Bridged by Calcium and Magnesium Ions. J. Biomolecular Stereo Dynamics 6, 1077-1091. Deerfield II, D.W., Nicholas, H.B., Jr., Hiskey, R.G., Pedersen, L.G.. 1989. Salt or Ion Bridges in Biological Systems: A Study Employing Quantum and Molecular Mechanics. Proteins 6, 168-192.
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