• Kemitorvet 206, 206, 212

    2800 Kgs. Lyngby

    Denmark

20012022

Research output per year

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Research Output

2020

Chemical causes of metalnobleness

Kepp, K. P., 2020, In : ChemPhysChem. 21, 5, p. 360-369

Research output: Contribution to journalReviewResearchpeer-review

Computational Biotransformation Profile of Emerging Phenolic Pollutants by Cytochromes P450: Phenol Coupling Mechanism

Guo, F., Chai, L., Zhang, S., Yu, H., Liu, W., Kepp, K. P. & Ji, L., 2020, In : Environmental Science and Technology. 54, 5, p. 2902-2912

Research output: Contribution to journalJournal articleResearchpeer-review

Cover Feature: Chemical Causes of Metal Nobleness (ChemPhysChem 5/2020)

Kepp, K. P., 2020, In : ChemPhysChem. 21, 5, p. 357-357

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

Cryo-temperature effects on membrane protein structure and dynamics

Mehra, R., Dehury, B. & Kepp, K. P., 2020, In : Physical Chemistry Chemical Physics. 22, 12 p., 5427.

Research output: Contribution to journalJournal articleResearchpeer-review

Insights into membrane-bound presenilin 2 from all-atom molecular dynamics simulations

Dehury, B., Tang, N. & Kepp, K. P., 2020, (Accepted/In press) In : Journal of Biomolecular Structure and Dynamics. 27 p.

Research output: Contribution to journalJournal articleResearchpeer-review

2019

A quantitative model of human neurodegenerative diseases involving protein aggregation

Kepp, K. P., 2019, In : Neurobiology of Aging. 80, p. 46-55 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide

Mehra, R. & Kepp, K. P., 2019, In : Journal of Chemical Physics. 151, 8, 13 p., 085101.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
48 Downloads (Pure)

Computational analysis of Alzheimer-causing mutations in amyloid precursor protein and presenilin 1

Mehra, R. & Kepp, K. P., 2019, In : Archives of Biochemistry and Biophysics. 678, 10 p., 108168.

Research output: Contribution to journalJournal articleResearchpeer-review

Computing the Pathogenicity of Alzheimer’s Disease Presenilin 1 Mutations

Tang, N., Dehury, B. & Kepp, K. P., 2019, In : Journal of Chemical Information and Modeling. 59, 2, p. 858-870 13 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
5 Downloads (Pure)

Computing the Pathogenicity of Wilson’s Disease ATP7B Mutations: Implications for Disease Prevalence

Tang, N., Damgaard Sandahl, T., Ott, P. & Kepp, K. P., 2019, In : Journal of Chemical Information and Modeling. 59, 12, p. 5230-5243 14 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Contribution of substrate reorganization energies of electron transfer to laccase activity

Mehra, R. & Kepp, K. P., 2019, In : Physical Chemistry Chemical Physics. 21, 28, p. 15805-15814 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Copper imbalance in Alzheimer's disease: Convergence of the chemistry and the clinic

Kepp, K. P. & Squitti, R., 2019, In : Coordination Chemistry Reviews. 397, p. 168-187 20 p.

Research output: Contribution to journalReviewResearchpeer-review

Free Energies of Hydration for Metal Ions from Heats of Vaporization

Kepp, K. P., 2019, In : Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 123, 30, p. 6536-6546 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Molecular Dynamics of C99-Bound γ-Secretase Reveal Two Binding Modes with Distinct Compactness, Stability, and Active-Site Retention: Implications for Aβ Production

Dehury, B., Tang, N. & Kepp, K. P., 2019, In : Biochemical Journal. 476, 7, p. 1173-1189 18 p., BCJ20190023.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File

Performance of Density Functional Theory for Transition Metal Oxygen Bonds

Moltved, K. A. & Kepp, K. P., 2019, In : ChemPhysChem. 20, 23, p. 3210-3220 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Structure and dynamics of γ-secretase with presenilin 2 compared to presenilin 1

Dehury, B., Tang, N., Blundell, T. L. & Kepp, K. P., 2019, In : RSC Advances. 9, 36, p. 20901-20916 16 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
52 Downloads (Pure)

The Electronic Determinants of Spin Crossover Described by Density Functional Theory

Kepp, K. P., 2019, Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints. E. B., T. B. & M. R. (eds.). Springer, Vol. 29. p. 1-33 33 p. (Challenges and Advances in Computational Chemistry and Physics ).

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Open Access
File
2018

Accuracy of theoretical catalysis from a model of iron-catalyzed ammonia synthesis

Kepp, K. P., 2018, In : Communications Chemistry. 1, 1, 9 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
138 Downloads (Pure)

A structural-chemical explanation of fungal laccase activity

Mehra, R., Muschiol, J., Meyer, A. S. & Kepp, K. P., 2018, In : Scientific Reports. 8, 1, 16 p., 17285.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
228 Downloads (Pure)

Aβ42/Aβ40 Ratios of Presenilin 1 Mutations Correlate with Clinical Onset of Alzheimer's Disease

Tang, N. & Kepp, K. P., 2018, In : Journal of Alzheimer's Disease. 66, 3, p. 939-945 7 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
118 Downloads (Pure)

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

Moltved, K. A. D. & Kepp, K. P., 2018, In : Journal of Chemical Theory and Computation. 14, 7, p. 3479-3492

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
90 Downloads (Pure)

Dansk forskning peger på potentiel behandling af alzheimers

Kepp, K. P., 2018, In : Aktuel Naturvidenskab. 5, p. 18-23

Research output: Contribution to journalJournal articleCommunication

Electron Transfer of Hydrated Transition Metal Ions and the Electronic State of Co3+(aq)

Nielsen, M. T., Moltved, K. A. & Kepp, K. P., 2018, In : Inorganic Chemistry. 57, 13, p. 7914-7924 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
59 Downloads (Pure)

Energy vs. density on paths toward exact density functionals

Kepp, K. P., 2018, In : Physical Chemistry Chemical Physics. 20, 11, p. 7538-7548 31 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
69 Downloads (Pure)
Open Access
File
64 Downloads (Pure)

Molecular dynamics derived life times of active substrate binding poses explain KM of laccase mutants

Mehra, R., Meyer, A. S. & Kepp, K. P., 2018, In : R S C Advances. 64, p. 36915-36926 12 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
171 Downloads (Pure)

Molecular Recipe for γ-Secretase Modulation from Computational Analysis of 60 Active Compounds

Tang, N., Somavarapu, A. K. & Kepp, K. P., 2018, In : ACS Omega. 3, 12, p. 18078-18088 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
117 Downloads (Pure)

Redox Potentials and Electronic States of Iron Porphyrin IX Adsorbed on Single Crystal Gold Electrode Surfaces

Zhang, L., Kepp, K. P., Ulstrup, J. & Zhang, J., 2018, In : Langmuir. 34, 12, p. 3610-3618

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

The Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals

Ji, L., Ji, S., Wang, C. & Kepp, K. P., 2018, In : Environmental Science and Technology. 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
88 Downloads (Pure)
Open Access
File
31 Downloads (Pure)
2017

Alzheimer’s disease: How metal ions define β-amyloid function

Kepp, K. P., 2017, In : Coordination Chemistry Reviews. 351, p. 127-159

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
62 Downloads (Pure)

Benchmarking Density Functionals for Chemical Bonds of Gold

Kepp, K. P., 2017, In : Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 121, 9, p. 2022-2034

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
199 Downloads (Pure)

Comment on "Density functional theory is straying from the path toward the exact functional"

Kepp, K. P., 2017, In : Science. 356, 6337, 3 p., 496.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
214 Downloads (Pure)

Heme isomers substantially affect heme's electronic structure and function

Kepp, K. P., 2017, In : Physical Chemistry Chemical Physics. 19, 33, p. 22355-22362

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
120 Downloads (Pure)

Ligations of Gold Atoms with Iron Porphyrin

Zhang, L., Kepp, K. P., Ulstrup, J. & Zhang, J., 2017.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

Open Access
File
128 Downloads (Pure)

Mechanism of Cobalamin-Mediated Reductive Dehalogenation of Chloroethylenes

Ji, L., Wang, C., Ji, S., Kepp, K. P. & Paneth, P., 2017, In : A C S Catalysis. 7, 8, p. 5294-5307

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
71 Downloads (Pure)

Membrane dynamics of γ-secretase provides a molecular basis for Aβ binding and processing

Somavarapu, A. K. & Kepp, K. P., 2017, In : ACS Chemical Neuroscience. 8, 11, p. 2424-2436

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
232 Downloads (Pure)

Superoxide dismutase 1 is positively selected to minimize protein aggregation in great apes

Dasmeh, P. & Kepp, K. P., 2017, In : Cellular and Molecular Life Sciences. 15 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
240 Downloads (Pure)

Ten Challenges of the Amyloid Hypothesis of Alzheimer's Disease

Kepp, K. P., 2017, In : Journal of Alzheimer's Disease. 55, 2, p. 447-457 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
562 Downloads (Pure)

The Pathogenic A2V Mutant Exhibits Distinct Aggregation Kinetics, Metal Site Structure, and Metal Exchange of the Cu2+ -Aβ Complex

Somavarapu, A. K., Shen, F., Teilum, K., Zhang, J., Mossin, S., Thulstrup, P. W., Bjerrum, M. J., Tiwari, M. K., Szunyogh, D., Søtofte, P. M., Kepp, K. P. & Hemmingsen, L., 2017, In : Chemistry: A European Journal. 23, 55, p. 13591-13595

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
159 Downloads (Pure)

Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2

Kepp, K. P., 2017, In : Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 121, 47, p. 9092–9098

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
603 Downloads (Pure)
2016

Alzheimer's disease due to loss of function: A new synthesis of the available data

Kepp, K. P., 2016, In : Progress in Neurobiology. 143, p. 36-60 25 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
309 Downloads (Pure)

A Quantitative Scale of Oxophilicity and Thiophilicity

Kepp, K. P., 2016, In : Inorganic Chemistry. 55, 18, p. 9461-9470 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Heme: From quantum spin crossover to oxygen manager of life

Kepp, K. P., 2016, In : Coordination Chemistry Reviews. 344, p. 363-374

Research output: Contribution to journalReviewResearchpeer-review

Open Access
File
92 Downloads (Pure)

Loss of stability and hydrophobicity of presenilin 1 mutations causing Alzheimer's Disease

Somavarapu, A. K. & Kepp, K. P., 2016, In : Journal of Neurochemistry. 137, 1, p. 101-111 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
172 Downloads (Pure)

The dynamic mechanism of presenilin-function: Sensitive gate dynamics and loop unplugging control protein access

Somavarapu, A. K. & Kepp, K. P., 2016, In : Neurobiology of Disease. 89, p. 147-156 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Theoretical Study of Spin Crossover in 30 Iron Complexes

Kepp, K. P., 2016, In : Inorganic Chemistry. 55, 6, p. 2717-2727 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
207 Downloads (Pure)

Tracking evolution of myoglobin stability in cetaceans using experimentally calibrated computational methods that account for generic protein relaxation

Holm, J., Dasmeh, P. & Kepp, K. P., 2016, In : B B A - Proteins and Proteomics. 1864, 7, p. 825-834 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
File
156 Downloads (Pure)