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.

US Patent Grant Sep. 2018: US10081801B2


135 total
59 first-author
108 corresponding author


K. T. Bæk, R. Mehra, K. P. Kepp*, Molecular and Cellular Biochemistry, 2022, in press, "Stability and expression of SARS-CoV-2 spike-protein mutations"
K. T. Bæk, K. P. Kepp*

R. Mehra*, K. P. Kepp*, Eur. Biophys. J. 2022, in press, "Structural heterogeneity and precision of implications drawn from cryo-electron microscopy structures: SARS-CoV-2 spike-protein mutations as a test case"

K. T. Bæk, K. P. Kepp*, J. Chem. Inf. Mod. 2022, 62 (14), 3391-3400, "Assessment of AlphaFold2 for Human Proteins via Residue Solvent Exposure"

132. R. D. Henderson*, K. P. Kepp, A. Eisen, Front. Neurol. 2022, 13, 890203, "ALS/FTD: Evolution, Aging, and Cellular Metabolic Exhaustion"

131. K. T. Bæk, K. P. Kepp*, J. Comput. Chem. 2022, 43, 504-518, "Data set and fitting dependencies when estimating protein mutant stability: Toward simple, balanced, and interpretable models"
R. Mehra, K. P. Kepp*, ACS Infectious Diseases, 2022, 8, 29-58, "Structure and Mutations of SARS-CoV-2 Spike Protein: A Focused Overview"

129. K. P. Kepp*, ChemBioChem, 2022, 23, e202100554, "Bioinorganic Chemistry of Zinc in relation to the Immune system"

128. R. Mehra*, K. P. Kepp*, WIRES Comput. Mol. Sci. 2022, 12, e1556, "Understanding familial Alzheimer's disease: The fit-stay-trim mechanism of γ-secretase"


O. Caldararu, T. L. Blundell, K. P. Kepp*, J. Chem. Inf. Model. 2021, 61, 4, 1981–1988, "Three Simple Properties Explain Protein Stability Change upon Mutation"

126. L. Chai, H. Zhang, R. Song, H. Yang, H. Yu, P. Paneth, K. P. Kepp, M. Akamatsu, L. Ji*, Environ. Sci. Technol.
2021, 55, 20, 14037–14050, "Precision Biotransformation of Emerging Pollutants by Human Cytochrome P450 Using Computational–Experimental Synergy: A Case Study of Tris(1,3-dichloro-2-propyl) Phosphate"

125. R. Squitti, P. Faller, C. Hureau, A. Granzotto, A. White, K. P. Kepp, J. Alzheimer's Diss. 2021, 83(1), 23-41, Copper Imbalance in Alzheimer’s Disease and Its Link with the Amyloid Hypothesis: Towards a Combined Clinical, Chemical, and Genetic Etiology

124. R. Mehra, K. P. Kepp*, European Journal of Pharmaceutical Sciences 2021, 157, 105626,
"Computational prediction and molecular mechanism of γ-secretase modulators"

123. B. Dehury, K. P. Kepp*, J. Cell. Biochem. 2021, 122, 69-85, "Membrane dynamics of γ‐secretase with the anterior pharynx‐defective 1B subunit"

122. O. Caldararu, T. L. Blundell, K. P. Kepp*, BMC bioinformatics 2021, 22, 88 "A base measure of precision for protein stability predictors: structural sensitivity"


121. B. Dehury, A. K. Somavarapu, K. P. Kepp*, Journal of Structural Biology 2020, 212 (3), 107648, "A computer-simulated mechanism of familial Alzheimer’s disease: Mutations enhance thermal dynamics and favor looser substrate-binding to γ-secretase"

120. O. Caldararu, R. Mehra, T. L. Blundell, K. P. Kepp*, J. Chem. Inf. Model. 2020, 60(10), 4772–4784, "Systematic Investigation of the Data Set Dependency of Protein Stability Predictors"

119. B. Dehury, N. Tang, R. Mehra, T. L. Blundell, K. P. Kepp*, RSC Advances 2020,10, 31215, "Side-by-side comparison of Notch- and C83 binding to γ-secretase in a complete membrane model at physiological temperature"

118. K. A. Moltved, K. P. Kepp*, ChemPhysChem 2020, 21(19), 2173-2186, "O2-binding to all 3d-, 4d, and 5d-transition metals from coupled-cluster theory"

K. P. Kepp*, Quarterly Reviews in Biophysics 2020, 53, e7, "Survival of the cheapest: how proteome cost minimization drives evolution"

116. K. A. Moltved,
K. P. Kepp*, J. Chem. Phys. 2020, 152, 244113, "Using Electronegativity and Hardness to Test Density Functional Universality"

115. R. Mehra, K. P. Kepp*, J. Phys. Chem. B 2020, 124, 23, 4697-4711,  "Identification of Structural Calcium Binding Sites in Membrane-Bound Presenilin 1 and 2"

114. K. Jana, R. Mehra, B. Dehury, T. L. Blundell, K P. Kepp*, Proteins 2020 88(9), 1233-1250, "Common mechanism of thermostability in small α‐ and β‐proteins studied by molecular dynamics"

113. R. Mehra, B. Dehury, K. P. Kepp*, Phys. Chem. Chem. Phys. 2020,
22 (10), 5427-5438, "Cryo-temperature effects on membrane protein structure and dynamics"

112. F. Guo, L. Chai, S. Zhang, H. Yu, W. Liu, K. P. Kepp, L. Ji*,
Environ. Sci. Technol. 2020, 54 (5), 2902-2912. "Computational Biotransformation Profile of Emerging Phenolic Pollutants by Cytochromes P450: Phenol Coupling Mechanism"

111. K. P. Kepp*, ChemPhysChem 2020, 21 (5), 360-369, "Chemical causes of metal nobleness"

110. "B. Dehury, N. Tang, K. P. Kepp*,
J. Biomol. Struct. Dyn. 2020, 38(11), 3196-3210, "Insights into membrane-bound presenilin 2 from all-atom molecular dynamics simulations"


N. Tang, T. D. Sandahl, P. Ott, K. P. Kepp*, J. Chem. inf. Mod. 2019, 2019, 59, 5230-5243, "Computing the Pathogenicity of Wilson’s Disease ATP7B Mutations: Implications for Disease Prevalence"

R. Mehra, K. P. Kepp*, Archives of Biochemistry and Biophysics 2019, 678, 108168, "Computational analysis of Alzheimer-causing mutations in amyloid precursor protein and presenilin 1"

107. Kepp, K. P.*, Squitti, R.* Coord. Chem. Rev. 2019, 397, 168-187, "Copper imbalance in Alzheimer's disease: Convergence of the chemistry and the clinic"

106. K. A. Moltved, K. P. Kepp*, ChemPhysChem 2019, 20, 23, 3210-3220, "Performance of Density Functional Theory for Transition Metal Oxygen Bonds"

105. R. Mehra, K. P. Kepp*, J. Chem. Phys. 2019, 151, 085101, "Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide"

K. A. Moltved, K. P. Kepp*, J. Phys. Chem. C 2019, 123, 18432-18444, "The Chemical Bond between Transition Metals and Oxygen: Electronegativity, d-Orbital Effects, and Oxophilicity as Descriptors of Metal–Oxygen Interactions"

103. Kepp, K. P.* J. Phys. Chem. A 2019, 123, 6536-6546, "Free Energies of Hydration for Metal Ions from Heats of Vaporization"

B. Dehury, N. Tang, T. L. Blundell, K. P. Kepp*, RSC Advances 2019, 9, 20901, "Structure and dynamics of γ-secretase with presenilin 2 compared to presenilin 1"

101. R. Mehra, K. P. Kepp*, Phys. Chem. Chem. Phys. 2019, 21, 15805-15814, "Contribution of Substrate Reorganization Energies of Electron Transfer to Laccase Activity"

100. K. P. Kepp*, Neurobiology of Aging 2019,
80, 46-55, "A quantitative model of human neurodegenerative diseases involving protein aggregation"

99. B. Dehury, N, Tang; K. P. Kepp*, Biochemical Journal 2019, 476, 1173-1189, "Molecular Dynamics of C99-Bound γ-Secretase Reveal Two Binding Modes with Distinct Compactness, Stability, and Active-Site Retention: Implications for Aβ Production"

98. K. A. Moltved, K. P. Kepp*,
J. Phys. Chem. A 2019, 123, 2888-2900, "The Metal Hydride Problem of Computational Chemistry: Origins and Consequences"

N. Tang, B. Dehury, K. P. Kepp*, J. Chem. Inf. Model. 2019, 59 (2), 858–870, "Computing the Pathogenicity of Alzheimer’s Disease Presenilin 1 Mutations"

96. K. P. Kepp*,
Transition Metals in Coordination Environments, 1-33 (2019), Springer. "The Electronic Determinants of Spin Crossover Described by Density Functional Theory"


95. N. Tang, A. K. Somavarapu, K. P. Kepp*, ACS Omega 2018, 3 (12), 18078-18088, "Molecular Recipe for γ-Secretase Modulation from Computational Analysis of 60 Active Compounds"

94. R. Mehra, J. Muschiol, A. S. Meyer*, K. P. Kepp*, Scientific Reports 2018,  8, 17285, "A structural-chemical explanation of fungal laccase activity"

93. N. Tang, K. P. Kepp*, J. Alzheimer's Dis. 2018, 66, 3, 939-945, "Aβ42/Aβ40 Ratios of Presenilin 1 Mutations Correlate with Clinical Onset of Alzheimer’s Disease"

92. R. Mehra, A. S. Meyer*, K. P. Kepp*, RSC Advances, 2018, 8, 36915-36926, "Molecular dynamics derived life times of active substrate binding poses explain KM of laccase mutants"

K. P. Kepp*, Commun. Chem. 2018, 1, 63, "Accuracy of theoretical catalysis from a model of iron-catalyzed ammonia synthesis"

90. K. P. Kepp*, J. Phys. Chem.
A 2018, 122, 7464–7471, "Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions"

89. K. A. Moltved, K. P. Kepp*, J. Chem. Theory Comput. 2018, 14, 3479–3492, "Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory"

88. M. T. Nielsen, K. A. Moltved, K. P. Kepp*, Inorg. Chem. 2018, 57, 7914-7924, "Electron Transfer of Hydrated Transition-Metal Ions and the Electronic State of Co3+ (aq)"

87. O. S. Siig, K. P. Kepp*, J. Phys. Chem. A, 2018, 122, 4208–4217, "Fe(II) and Fe(III) Spin Crossover: Towards an Optimal Density Functional"

86. L. Zhang, K. P. Kepp, J. Ulstrup*, J. Zhang*,
Langmuir 2018, 34, 3610–3618, "Redox Potentials and Electronic States of Iron Porphyrin IX Adsorbed on Single Crystal Gold Electrode Surfaces".

85. L. Ji*, S. Ji, C. Wang, K. P. Kepp*,
Environ. Sci. Technol. 2018, 52, 4422-4431, "The Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals",

K. P. Kepp*,
Phys. Chem. Chem. Phys. 2018, 20, 7538-7548, "Energy vs. density on paths toward more exact density functionals",


83. K. P. Kepp*, J. Phys. Chem. A 2017, 121 (47), 9092–9098, "Trends in Strong Chemical Bonding in C2, CN, CN, CO, N2, NO, NO+, and O2"

A. K. Somavarapu, K. P. Kepp*, ACS Chem. Neurosci. 2017, 8 (11), 2424–2436, "Membrane dynamics of γ-secretase provides a molecular basis for Aβ binding and processing" 

81. A. K. Somavarapu, F. Shen, K. Teillum, J. Zhang, Jingdong, S. Mossin, P. W. Thulstrup, M. J. Bjerrum, M. K. Tiwari, D. Szunyogh, P. M. Søtofte, K. P. Kepp*, L. Hemmingsen*, Chemistry Eur. J. 2017,
23, 3591–13595, "The Pathogenic A2V Mutant Exhibits Distinct Aggregation Kinetics, Metal Site Structure, and Metal Exchange of the Cu2+-Aβ Complex"

80. K. P. Kepp*, Physical Chemistry Chemical Physics 2017, 19, 22355-22362. "Heme isomers substantially affect heme electronic structure and function"

79. K. P. Kepp*, Coord. Chem. Rev. 2017, 351, 127-159 .
"Alzheimer’s disease: How metal ions define β-amyloid function”.

78. L. Ji*, C. Wang, S. Ji, K. P. Kepp*, and P. Paneth*,  ACS Catalysis, 2017,
7, 5294–5307. "Mechanism of Cobalamin-Mediated Reductive Dehalogenation of Chloroethylenes"

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, 74, 3023–3037. "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, 344, 363-374. "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 prope