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Quantum‐mechanical studies of environmental effects on biomolecules. III. Ab initio model studies of the hydration of peptides and proteins
Author(s) -
Port G. N. J.,
Pullman A.
Publication year - 2009
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.560080706
Subject(s) - biomolecule , ab initio , chemistry , computational chemistry , molecule , quantum chemical , peptide , solvation shell , ab initio quantum chemistry methods , side chain , chemical physics , organic chemistry , biochemistry , polymer , solvation
Ab initio SCF calculations on the hydration of the peptide linkage and of the hydrophilic amino acid side chains of proteins are used to evaluate the binding energies and the most likely positions of the water molecules of the first hydration shell. The results are compared with the very scarce available experimental data.