Kepp Research

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J. D. Mikkelsen, C. Jers, M. Michalak, K. P. Kepp, D. M. Larsen, "A mutant sialidase having trans-sialidase activity for use in production of sialylated glycans", 2014. Patent Number: WO2014167112.



77a. K. P. Kepp*, Science, 2017, 356, 6337, 496-497. "Comment on “Density functional theory is straying from the path toward the exact functional”.

K. P. Kepp*, ArchivX, 2017, 1702.00813. "Density Functional Theory is Not Straying  from the Path toward the Exact Functional"

76. P. Dasmeh, K. P. Kepp*, Cell. Mol. Life Sci. 2017, in press. "Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes"
75. K. P. Kepp*, J. Phys. Chem. A, 2017, 121, 2022-2034. "Benchmarking Density Functionals for Chemical Bonds of Gold"

K. P. Kepp*,
J. Alzheimer's Dis., 2017, 55, 2, 447-457. "Ten Challenges of the Amyloid Hypothesis of Alzheimer's Disease"

73. K. P. Kepp*, Coordination Chemistry Reviews, 2017, in press. "Heme: From quantum spin crossover to oxygen manager of life"


72. K. P. Kepp*, Inorganic Chemistry, 2016, 55, 18, 9461-9470. "A Quantitative Scale of Oxophilicity and Thiophilicity"

71. J. Holm, P. Dasmeh,
K. P. Kepp*, BBA Proteins & Proteomics, 2016, 1864, 825-834. "Tracking evolution of myoglobin stability in cetaceans using experimentally calibrated computational methods that account for generic protein relaxation"
70. A. K. Somavarapu, K. P. Kepp*, J. Neurochem. 2016, 137, 101-111. "Loss of stability and hydrophobicity of presenilin 1 mutations causing Alzheimer's Disease"

A. K. Somavarapu, K. P. Kepp*, Neurobiol. Disease 2016, 89, 147-156. "The dynamic mechanism of presenilin-1 function: Sensitive gate dynamics and loop unplugging control protein access"

68. K. P. Kepp*, Progress in Neurobiology, 2016, 143, 36-60. "Alzheimer’s disease due to loss of function: A new synthesis of the available data"

M. Tiwari, K. P. Kepp*, Alzheimer & Dementia 2016, 12,
184–194. "β-Amyloid pathogenesis: Chemical properties versus cellular levels"

66. K. P. Kepp*, Inorg. Chem. 2016, 55, 2717-2727. "Theoretical Study of Spin Crossover in 30 Iron Complexes"


65. A. K. Somavarapu, K. P. Kepp*, ACS Chemical Neuroscience 2015, 6, 1990-1996. "Direct Correlation of Cell Toxicity to Conformational Ensembles of Genetic Aβ Variants"

K. P. Kepp*, BBA Proteins & Proteomics 2015, 1854, 1239-1248. "Towards a "Golden Standard" for computing globin stability: Stability and structure sensitivity of myoglobin mutants"

63. A. K. Somavarapu, K. P. Kepp*, ChemPhysChem 2015, 16, 3278-3289.  "The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models"

62. M. K. Tiwari, K. P. Kepp*, J. Alzheimer's Dis. 2015, 47, 215-229. "Modeling the Aggregation Propensity and Toxicity of Amyloid-β Variants"

61. S. R. Mortensen, K. P. Kepp*, J. Phys. Chem. A 2015,
119, 4041-4050. "Spin Propensities of Octahedral Complexes From Density Functional Theory" 

60. S. Brander, J. D. Mikkelsen, K. P. Kepp*, J. Mol. Catal. B 2015, 112, 59-65. "TtMCO: A highly thermostable laccase-like multicopper oxidase from the thermophilic Thermobaculum terrenum"

59. K. P. Kepp*, PLoS ONE 2015, 10(3), e0118649. "Genotype-Property Patient-Phenotype Relations Suggest that Proteome Exhaustion Can Cause Amyotrophic Lateral Sclerosis"

58. C. Jers*, Y. Guo, K. P. Kepp, J. D. Mikkelsen, Protein Eng. Des. Select. 2015, 28, 37-44. "Mutants of Micromonospora viridifaciens sialidase have highly variable activities on natural and non-natural substrates"

57. M. Tiwari, K. P. Kepp*, Dalton Trans. 2015, 44, 2747-2754. "Pathogenic properties of Alzheimer's β-amyloid identified from structure–property patient-phenotype correlations"

56. K. P. Kepp*, Inorg. Chem. 2015, 54, 476-483. "Halide Binding and Inhibition of Laccase Copper Clusters: The Role of Reorganization Energy"


55. P. Dasmeh*, A. W. R. Serohijos*, K. P. Kepp, E. I. Shakhnovich, Genome Biology & Evolution 2014, 6(10), 2956–2967. “The Influence of Selection for Protein Stability on dN/dS Estimations”

54. K. P. Kepp*, J. Phys. Chem. A 2014, 118, 7104-7117. “Co–C Dissociation of Adenosylcobalamin (Coenzyme B12): Role of Dispersion, Induction Effects, Solvent Polarity, and Relativistic and Thermal Corrections”

53. S. Brander, J. D. Mikkelsen, K. P. Kepp*, PLoS ONE 2014, 9(6): e99402. “Characterization of an Alkali- and Halide-Resistant Laccase Expressed in E. coli: CotA from Bacillus clausii”

52. K. P. Kepp*, P. Dasmeh, PLoS ONE 2014, 9(2), e90504. “A Model of Proteostatic Energy Cost and Its Use in Analysis of Proteome Trends and Sequence Evolution”

51. K. P. Kepp*, J. Phys. Chem. B 2014, 118(7), 1799-1812. “Computing stability effects of mutations in human superoxide dismutase 1”

50. C. Jers, M. Michalak, D. M. Larsen, K. P. Kepp, H. Li, Y. Guo, F. Kirpekar, A. S. Meyer, J. D. Mikkelsen*, PLoS ONE 2014, 9(1), e83902. “Rational Design of a New Trypanosoma rangeli Trans-Sialidase for Efficient Sialylation of Glycans”

49. N. J. Christensen, K. P. Kepp*, J. Mol. Catal. B 2014, 100, 68-77. “Setting the stage for electron transfer: Molecular basis of ABTS-binding to four laccases from Trametes versicolor at variable pH and protein oxidation state”


48. P. Dasmeh, K. P. Kepp*, PLoS ONE 2013, 8(12), e80308. “Unfolding Simulations of Holomyoglobin from Four Mammals: Identification of Intermediates and ?-Sheet Formation from Partially Unfolded States”

47. K. P. Kepp*, ChemPhysChem 2013, 14, 3551-3558. “O2 Binding to Heme is Strongly Facilitated by Near-Degeneracy of Electronic States”

46. N. J. Christensen, K. P. Kepp*, J. Chem. Theory Comput. 2013, 9, 3210-3223. “Stability Mechanisms of Laccase Isoforms using a Modified FoldX Protocol Applicable to Widely Different Proteins”

45. K. P. Kepp*, Dasmeh, J. Phys. Chem. B 2013, 117, 3755-3770: "The Effect of Distal Interactions on O2-Binding to Heme"

44. P. Dasmeh, A. Serohijos, K. P. Kepp*, E. I. Shakhnovich*, Plos Comput. Biol. 2013, 9(3), e1002929. “Positively Selected Sites in Cetacean Myoglobins Contribute to Protein Stability”

43. N. J. Christensen, K. P. Kepp*, PlosONE 2013, 8(4), e61985, "Stability Mechanisms of a Thermophilic Laccase Probed by Molecular Dynamics"

42. K. P. Kepp*, Coord. Chem. Rev. 2013, 257, 196–209: "Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry"

41. P. Dasmeh, R. W. Davis, K. P. Kepp*, Compar. Biochem. Physiol. Part A 2013, 164, 119-128: "Aerobic dive limits of seals with mutant myoglobin using combined thermochemical and physiological data"


40. K. P. Kepp*, Chem. Rev. 2012, 112, 5193-5239: "Bioinorganic Chemistry of Alzheimer's Disease"

39. N. J. Christensen, K. P. Kepp*, J. Chem. Inf. Mod. 2012, 52, 028–3042: "Accurate Stabilities of Laccase Mutants Predicted with a Modified FoldX Protocol"

38. P. Greisen, J. B. Jespersen, K. P. Kepp*, Dalton Trans. 2012, 41, 2247-2256: Metallothionein Zn2+- and Cu2+-clusters from First Principles calculations"

News spot: Hot article that may have "important consequences" for understanding MTs:

37. P. Dasmeh, K. P. Kepp*, Compar. Biochem. Physiol. Part A 2012, 161, 9-17: "Bridging the gap between chemistry, physiology, and evolution: Quantifying the functionality of sperm whale myoglobin mutants"

36. K. P. Kepp*, J. Inorg. Biochem. 2012, 107, 15-24: "Full quantum-mechanical structure of human metallothionein 2"


35. K. P. Kepp*, J. Inorg. Biochem. 2011, 105, 1286-1292: The ground states of iron(III)porphines: Role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies"

34. K. P. Jensen*, M. Rykær, Dalton Transactions. 2010, 39, 9684-9695: "The Building Blocks of Metallothioneins:heterometallic Zn(2+) and Cd(2+) clusters from first-principles calculations."

33. L. T. Haahr, K. P. Jensen*, J. Boesen, H. E. M. Christensen, J. Inorg. Biochem. 2010, 104, 136-145: "Experimentally calibrated computational chemistry of tryptophan hydroxylase: Trans influence, hydrogen-bonding, and 18-electron rule govern O2-activation"

32. K. P. Jensen*, J. Phys. Chem. A 2009, 113, 10133-10141: "Metal-Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory"

31. K. P. Jensen*, J. Cirera, J. Phys. Chem. A 2009, 113, 10033-10039: "Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes"

30. K. P. Jensen, M. D. Clay, C. B. Bell, III, E. I. Solomon*, J. Am. Chem. Soc. 2009, 131, 12155-12171: "Peroxo-Type Intermediates in Class I Ribonucleotide Reductase and Related Binuclear non-Heme Iron Enzymes"

29. K. P. Jensen*, "Computational Studies: Chemical Evolution of Metal Sites" in: Ed. E. I. Solomon; R. A. Scott; R. Bruce King, Computational  Inorganic and Bioinorganic Chemistry: Chichester, UK: John Wiley & Sons, Ltd, pp. 373-386.

28. K. P. Jensen*, U. Ryde, Coord. Chem. Rev. 2009, 253, 769-778: "Cobalamins uncovered by modern electronic structure calculations"

27. K. P. Jensen*, B. L. Ooi, H. E. M. Christensen, J. Phys. Chem. A 2008, 112, 12829–12841: "Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties"

26. K. P. Jensen*, Inorg. Chem. 2008, 47, 10357–10365. "Bioinorganic Chemistry Modeled with the TPSSh Functional"

25. H. R. Hansen*, C. Hansen, K. P. Jensen, S. H. Hansen, S. Sturup, B. Gammelgaard, Analytical Chemistry 2008, 80, 5993-6000. "Characterization of Sodium Stibogluconate by Online Liquid Separation Cell Technology Monitored by ICP-MS and ES-MS and Computational Chemistry"

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 "

23. K. P. Jensen*, J. Phys. Chem. B 2008, 112, 1820-1827: "Improved Interaction Potentials for Charged Residues in Proteins"

22. K. P. Jensen*, J. Inorg. Biochem. 2008, 102, 87-100: "Computational studies of modified [Fe3S4] clusters: Why iron is optimal"

21. W. L. Jorgensen*, K. P. Jensen, A. N. Alexandrova, J. Chem. Theor. Comput. 2007, 3, 1987 - 1992: "Polarization Effect for Hydrogen-Bonded Complexes of Substituted Phenols with Water"

20. K. P. Jensen*, B. L. Ooi, H. E. M. Christensen, Inorg. Chem. 2007, 46, 8710-8716: "Accurate Computation of Reduction Potentials of 4Fe-4S Clusters Indicates a Carboxylate Shift in P. furiosus Ferredoxin"

19. K. P. Jensen*, B. O. Roos, U. Ryde, J. Chem. Phys. 2007, 126, 014103: "Performance of Density Functionals for First Row Transition Metals"

18. J. Heimdal, K. P. Jensen, A. Devarajan, U. Ryde*, J. Biol. Inorg. Chem. 2007, 12, 49-61: "The role of axial ligands for the structure and function of chlorophylls"

17. K. P. Jensen, W. L. Jorgensen*, J. Chem. Theory. Comput. 2006, 2, 1499-1509: "Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions"

16. K. P. Jensen*, J. Inorg. Biochem. 2006, 100, 1436-1439: "Iron-Sulfur clusters: Why iron?"

15. L. Rulisek, K. P. Jensen, K. Lundgren, U. Ryde*, J. Comput. Chem. 2006, 27, 1398–1414: "The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations"

14. K. P. Jensen, U. Ryde*, J. Porph. Phtalocyan. 2005, 9, 581-606: "Chemical properties of tetrapyrrole systems with Fe, Co, and Ni"

13. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2005, 127, 9117-9128: "How the Co-C bond is cleaved in B12 enzymes: A theoretical study"

12. K. P. Jensen*, J. Phys. Chem. B 2005, 109(20); 10505-10512: "The electronic structure of Cob(I)alamin: The story of an unusual nucleophile"

11a. K. P. Jensen*, B. O. Roos, U. Ryde, Journal of Inorganic Biochemistry 2005, 99, 45–54: "O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods"

11b. Erratum: K. P. Jensen, B. O. Roos, U. Ryde, Journal of Inorganic Biochemistry 2005, 99, 978.

10. K. P. Jensen, U. Ryde*, J. Biol. Chem. 2004, 279, 14561-14569: "How heme binds O2: Reasons for reversible binding and spin inversion"

9. K. P. Jensen, U. Ryde*, J. Am. Chem. Soc. 2003, 125(46); 13970-13971: "Conversion of Homocysteine to Methionine by Methionine Synthase: A Density Functional Study"

8. F. Aquilante*, K. P. Jensen, B. O. Roos, Chem. Phys. Lett. 2003, 380(5-6), 689-698: "The allyl radical revisited. Complete electronic spectrum from multiconfigurational second order perturbation theory"

7. K. P. Jensen, U. Ryde*, Mol. Phys. 2003, 13, 2003-2018: "Importance of proximal hydrogen bonds in haem proteins"

6. K. P. Jensen, U. Ryde*, J. Phys. Chem B. 2003, 107(38), 7539-7545: "Theoretical prediction of the Co-C bond strength in cobalamins"

5. K. P. Jensen, U. Ryde*, ChemBioChem 2003, 4, 413-424: "Comparison of the chemical properties of iron and cobalt porphyrins and corrins"

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: "Metal-ion enhanced ligand binding of AMD3100 to the CXCR4 receptor"

3. K. P. Jensen, U. Ryde*, J. Mol. Struct. (Theochem) 2002, 585, 239-255: "The axial N-Base is not important for Co-C bond cleavage in cobalamins"

2. K. P. Jensen*, K. V. Mikkelsen, Inorganica Chimica Acta 2001, 323(1-2), 5-15: "Semi-empirical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring"

1. K. P. Jensen, S. P. A. Sauer, T. Liljefors, P.-O. Norrby*, Organometallics 2001, 20(3), 550-556: "Theoretical investigation of steric and electronic effects in coenzyme B12 models"

Copyright 2014. Kasper P. Kepp.