Quantum-mechanical studies of environmental effects on biomolecules. III. Ab initio model studies of the hydration of peptides and proteins
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 avai...
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| Veröffentlicht in: | International journal of quantum chemistry 1974-01, Vol.8 (S1), p.21-32 |
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| Sprache: | eng |
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| container_end_page | 32 |
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| container_issue | S1 |
| container_start_page | 21 |
| container_title | International journal of quantum chemistry |
| container_volume | 8 |
| creator | Port, G. N. J. Pullman, A. |
| description | 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. |
| doi_str_mv | 10.1002/qua.560080706 |
| format | Article |
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| identifier | ISSN: 0020-7608 |
| ispartof | International journal of quantum chemistry, 1974-01, Vol.8 (S1), p.21-32 |
| issn | 0020-7608 1097-461X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_qua_560080706 |
| source | Wiley Journals |
| title | Quantum-mechanical studies of environmental effects on biomolecules. III. Ab initio model studies of the hydration of peptides and proteins |
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