Solvation of Anionic Water-Soluble Porphyrins: A Computational Study

Explicit solvent molecular dynamics simulations of meso-tetra[4-sulfonatophenyl] porphyrin (TPPS4-) in water were performed. The relation solute-solvent was examined through the radial distribution function g(r) of water molecules around different groups of the solute. The outcomes of the simulations show that, despite the presence of charged side groups in the particular case of TTPS4-, it displays a global hydrophobic character. Moreover, the hydropathic pattern of the different groups of the solute (central ring and side chains) is also characterized. Additionally, we show that this heterogeneous hydropathicity profile remains basically unaltered by complexing TPPS4- with Fe2+. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2094-2100, 2010