Ligand binding polarizability

Many-Body Effects in Systems of Peptide Hydrogen- Bonded Networks and Their Gontributions to Ligand Binding A Comparison of DFT and Polarizable Molecular... 

Many-body effects in systems of peptide hydrogen-bonded networks and their contributions to ligand binding A comparison of the performances of DFT and polarizable molecular mechanics ... 

Jiao, D., Golubkov, P. A., Darden, T. A., 8c Ren, P. (2008). Calculation of protein-ligand binding free energy by using a polarizable potential. Proceedings of the National Academy of Sciences of the United States of America, 105, 6290. 

J. Zhang, W. Yang, J. P. Piquemal, and P. Ren,/. Chem. Theory Comput., 8, 1314—1324 (2012). Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential. 

D. Jiao, J. J. Zhang, R. E. Duke, G. H. Li, M. J. Schnieders, and P. Y. Ren,/. Comput. Chem., 30(11), 1701-1711 (2009). Trypsin-Ligand Binding Free Energies from Explicit and Implicit Solvent Simulations with Polarizable Potential. 

In addition to the interactions discussed above, which all depend in part on the ioniz-ability, or at least polarizability, of the surface and the adsorbates, hydrophobic parts of ligands may bind to corresponding parts of surfaces. Thus, if a metal ion is complexed or irreversibly bonded to a hydrophobic molecule, the metal may be incorporated into the bulk or surface of a particle via hydrophobic interaction between the molecule and the solid phase. Such interactions may be quantitatively significant in systems with high concentrations of dissolved and particulate organic matter. 

Many metals bind to the sulfur of sulfhydryl groups in proteins. Metals that bind sulfur in preference to oxygen not only form strong cr bonds with the readily polarizable ligands, but also tt bonds by back-donation of electrons from metal drr to ligand dir orpir orbitals. The electronegativity... 

Examples of the former criteria are as follows metal centers with a low electron-richness (high Eg) bind preferably ligands that are strong electron donors (low Pi values) coordination of N2 is favored by a high electron-richness (low Eg) and a high polarizability (P) of the metal center [10, 11]. Tr ns-[ReCl(N2)(dppe)2] is an example of a rather stable N2 complex with such features (the Eg and p values of the binding metal center are 0.68 V and 3.4, respectively [21]). 

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