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Reviewed publications in international journals
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1. K. P. Jensen, S. P. A. Sauer, T. Liljefors,
P.-O. Norrby*, Organometallics 2001, 20(3), 550-556.
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"Theoretical investigation of steric and
electronic effects in coenzyme B12 models",
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2. K. P. Jensen*, K. V. Mikkelsen, Inorganica Chimica Acta 2001, 323(1-2), 5-15.
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"Semi-empirical studies of cobalamins, corrin
models, and cobaloximes. The nucleotide loop
does not strain the corrin ring",
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3. K. P. Jensen, U. Ryde*, J. Mol. Struct. (Theochem) 2002, 585,
239-255.
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"The axial N-Base is not important for Co-C bond
cleavage in cobalamins",
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4. L. O. Gerlach, J. S. Jacobsen, K. P.
Jensen, M. R. Rosenkilde, R. T. Skerlj, U. Ryde,
G. J. Bridger, T. W. Schwartz*, Biochemistry 2003, 42, 710-717.
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"Metal-ion enhanced ligand binding of AMD3100 to
the CXCR4 receptor",
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5. K. P. Jensen, U. Ryde*, ChemBioChem 2003, 4, 413-424.
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"Comparison of the chemical properties of iron
and cobalt porphyrins and corrins",
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6. K. P. Jensen, U. Ryde*, J. Phys. Chem B. 2003, 107(38), 7539-7545.
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"Theoretical prediction of the Co-C bond
strength in cobalamins",
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7. K. P. Jensen, U. Ryde*, Mol. Phys. 2003, 13, 2003-2018.
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"Importance of proximal hydrogen bonds in haem
proteins",
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8. F. Aquilante*, K. P. Jensen, B. O. Roos, Chem. Phys. Lett. 2003, 380(5-6), 689-698.
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"The allyl radical revisited. Complete
electronic spectrum from multiconfigurational
second order perturbation theory",
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9. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2003, 125(46); 13970-13971.
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"Conversion of Homocysteine to Methionine by
Methionine Synthase: A Density Functional
Study",
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10. K. P. Jensen, U. Ryde*, J. Biol. Chem. 2004, 279, 14561-14569.
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"How heme binds O2: Reasons for
reversible binding and spin inversion",
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11a. K. P. Jensen*, B. O. Roos, U. Ryde, Journal of Inorganic Biochemistry 2005, 99,
45–54.
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"O2-binding to heme: electronic
structure and spectrum of oxyheme, studied by
multiconfigurational methods",
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11b.
Erratum: K. P. Jensen, B. O. Roos, U. Ryde,
Journal of Inorganic Biochemistry 2005, 99, 978.
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12. K. P. Jensen*, J. Phys. Chem. B 2005, 109(20); 10505-10512.
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"The electronic structure of Cob(I)alamin: The
story of an unusual nucleophile",
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13. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2005, 127, 9117-9128.
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"How the Co-C bond is cleaved in B12 enzymes: A
theoretical study",
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14. K. P. Jensen, U. Ryde*, J. Porph. Phtalocyan. 2005, 9, 581-606.
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"Chemical properties of tetrapyrrole systems
with Fe, Co, and Ni",
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15. L. Rulisek, K. P. Jensen, K. Lundgren, U.
Ryde*, J. Comput. Chem. 2006, 27, 1398–1414.
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"The reaction mechanism of iron and manganese
superoxide dismutases studied by theoretical
calculations",
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16. K. P. Jensen*, J. Inorg. Biochem. 2006, 100, 1436-1439.
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"Iron-Sulfur clusters: Why iron?",
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17. K. P. Jensen, W. L. Jorgensen*, J. Chem. Theory. Comput. 2006, 2, 1499-1509.
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"Halide, Ammonium, and Alkali Metal Ion
Parameters for Modeling Aqueous Solutions",
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18. J. Heimdal, K. P. Jensen, A. Devarajan,
U. Ryde*, J. Biol. Inorg. Chem. 2007, 12, 49-61.
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"The role of axial ligands for the structure and
function of chlorophylls",
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19. K. P. Jensen*, B. O. Roos, U. Ryde, J. Chem. Phys. 2007, 126, 014103.
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"Performance of Density Functionals for First
Row Transition Metals",
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20. K. P. Jensen*, B. L. Ooi, H. E. M.
Christensen, Inorg. Chem. 2007, 46, 8710-8716.
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"Accurate Computation of Reduction Potentials of
4Fe-4S Clusters Indicates a Carboxylate Shift in
P. furiosus Ferredoxin",
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21. W. L. Jorgensen*, K. P. Jensen, A. N.
Alexandrova, J. Chem. Theor. Comput. 2007, 3, 1987 - 1992.
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"Polarization Effect for Hydrogen-Bonded
Complexes of Substituted Phenols with Water",
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22. K. P. Jensen*, J. Inorg. Biochem. 2008, 102, 87-100.
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"Computational studies of modified [Fe3S4]
clusters: Why iron is optimal",
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23. K. P. Jensen*, J. Phys. Chem. B 2008, 112, 1820-1827.
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"Improved Interaction Potentials for Charged
Residues in Proteins",
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24. K. P. Jensen, P. Rydberg, J. Heimdal, U.
Ryde*, in: "Computational Modeling for Homogenous
and Enzymatic Catalysis", Chapter 2, p. 27. Ed. D. G. Musaev and K. Morokuma, Wiley-VCH
Verlag GmbH & Co. 2008.
"A Comparison of Tetrapyrrole Cofactors in
Nature and their Tuning by Axial Ligands ",
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25. H. R. Hansen*, C. Hansen, K. P. Jensen,
S. H. Hansen, S. Sturup, B. Gammelgaard,
Analytical Chemistry 2008, 80, 5993-6000.
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"Characterization of Sodium Stibogluconate by
Online Liquid Separation Cell Technology
Monitored by ICP-MS and ES-MS and Computational
Chemistry",
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26. K. P. Jensen*, B. L. Ooi, H. E. M.
Christensen, J. Phys. Chem. A 2008, ASAP.
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"Computational
Chemistry of Modified [MFe3S4]
and [M2Fe2S4]
Clusters: Assessment of Trends in Electronic
Structure and Properties",
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27. K. P. Jensen*, U. Ryde, Coord. Chem. Rev. 2008, in press.
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"Cobalamins uncovered by modern electronic
structure calculations",
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