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Solvation of anionic water‐soluble porphyrins: A computational study
Author(s) -
Guizado Teobaldo R. Cuya,
Louro Sonia R. W.,
Pascutti Pedro G.,
Anteneodo Celia
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22700
Subject(s) - porphyrin , solvation , chemistry , molecular dynamics , side chain , solvent , molecule , computational chemistry , ring (chemistry) , tetra , chemical physics , photochemistry , organic chemistry , medicinal chemistry , polymer
Explicit solvent molecular dynamics simulations of meso‐tetra[4‐sulfonatophenyl] porphyrin (TPPS 4− ) 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 TTPS 4− , 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 TPPS 4− with Fe 2+ . © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010