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 130 total "Data
set and
fitting
dependencies
when
estimating
protein mutant
stability:
Toward simple,
balanced, and
interpretable
models" "ALS/FTD:
Evolution,
Aging, and
Cellular
Metabolic
Exhaustion" 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" "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 "Computational
prediction and
molecular
mechanism of
γ-secretase
modulators " "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 ""Systematic
Investigation of the Data
Set Dependency of Protein
Stability Predictors" "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" K.
P. Kepp*, J.
Chem. Phys.
2020, 152 ,
244113, "Using
Electronegativity
and Hardness
to Test
Density
Functional
Universality" "Identification
of Structural Calcium
Binding Sites in
Membrane-Bound Presenilin
1 and 2" "Common
mechanism of
thermostability in small
α‐ and β‐proteins studied
by molecular dynamics" 22
(10), 5427-5438, "Cryo-temperature
effects on membrane
protein structure and
dynamics" 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" 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, " 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"
"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" "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" "Contribution
of Substrate Reorganization Energies of
Electron Transfer to Laccase Activity" 80,
46-55, "A
quantitative model of human
neurodegenerative diseases involving
protein aggregation" "Molecular
Dynamics of C99-Bound γ-Secretase Reveal
Two Binding Modes with Distinct
Compactness, Stability, and Active-Site
Retention: Implications for Aβ Production" 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, " Computing
the Pathogenicity of Alzheimer’s Disease
Presenilin 1 Mutations" 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, "Molecular
Recipe for
γ-Secretase
Modulation
from
Computational
Analysis of 60
Active
Compounds" "A
structural-chemical
explanation of
fungal laccase
activity" "Aβ42/Aβ40
Ratios of
Presenilin 1
Mutations
Correlate with
Clinical Onset
of Alzheimer’s
Disease" "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" A
2018, "Thermochemically
Consistent
Free Energies
of Hydration
for Di- and
Trivalent
Metal Ions" Chemical
Bond Energies
of 3d
Transition
Metals Studied
by Density
Functional
Theory "Electron
Transfer of
Hydrated
Transition-Metal
Ions and the
Electronic
State of Co3+
(aq) "Fe(II) and
Fe(III) Spin
Crossover:
Towards an
Optimal
Density
Functional "Langmuir
2018, 34,
3610–3618, Redox
Potentials and
Electronic
States of Iron
Porphyrin IX
Adsorbed on
Single Crystal
Gold Electrode
Surfaces ".
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" 23,
3591–13595, "The
Pathogenic A2V Mutant
Exhibits Distinct
Aggregation Kinetics,
Metal Site Structure, and
Metal Exchange of the
Cu2+-Aβ Complex" "Heme
isomers substantially
affect heme electronic
structure and function" "Alzheimer’s
disease: How
metal ions
define
β-amyloid
function”. 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*, ,
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 " 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* 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 64. K. P.
Kepp* 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 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”
“Co–C
Dissociation of Adenosylcobalamin (Coenzyme B12):
Role of Dispersion, Induction Effects, Solvent
Polarity, and Relativistic and Thermal
Corrections”
“Characterization
of an Alkali- and Halide-Resistant Laccase
Expressed in E. coli: CotA from Bacillus clausii”
“A
Model of Proteostatic Energy Cost and Its Use in
Analysis of Proteome Trends and Sequence
Evolution”
“Computing
stability effects of mutations in human superoxide
dismutase 1”
“Rational
Design of a New Trypanosoma rangeli
Trans-Sialidase for Efficient Sialylation of
Glycans”
“Setting
the stage for electron transfer: Molecular basis
of ABTS-binding to four laccases from Trametes
versicolor at variable pH and protein oxidation
state”
2013
“Unfolding
Simulations of Holomyoglobin from Four Mammals:
Identification of Intermediates and ?-Sheet
Formation from Partially Unfolded States”
“O2
Binding to Heme is Strongly Facilitated by
Near-Degeneracy of Electronic States”
“Stability
Mechanisms of Laccase Isoforms using a Modified
FoldX Protocol Applicable to Widely Different
Proteins”
"The
Effect of Distal Interactions on O2-Binding to
Heme"
“Positively
Selected Sites in Cetacean Myoglobins Contribute
to Protein Stability”
"Stability
Mechanisms of a Thermophilic Laccase Probed by
Molecular Dynamics"
"Consistent
descriptions of metal–ligand bonds and
spin-crossover in inorganic chemistry"
"Aerobic
dive limits of seals with mutant myoglobin using
combined thermochemical and physiological data"
2012
"Bioinorganic
Chemistry of Alzheimer's Disease"
"Accurate
Stabilities of Laccase Mutants Predicted with a
Modified FoldX Protocol"
Metallothionein
Zn- and
Cu -clusters
from First Principles calculations "
News
spot: Hot article that may have "important
consequences" for understanding MTs:
" Bridging
the gap between chemistry, physiology, and
evolution: Quantifying the functionality of sperm
whale myoglobin mutants"
Full
quantum-mechanical structure of human
metallothionein 2 "
The
ground states of iron(III)porphines: Role of
entropy-enthalpy compensation, Fermi correlation,
dispersion, and zero-point energies"
" The
Building Blocks of Metallothioneins:heterometallic
Zn(2+) and Cd(2+) clusters from first-principles
calculations."
" Experimentally
calibrated computational chemistry of tryptophan
hydroxylase: Trans influence, hydrogen-bonding,
and 18-electron rule govern O-activation"
" Metal-Ligand
Bonds of Second- and Third-Row d-Block Metals
Characterized by Density Functional Theory "
"Accurate Computed
Enthalpies of Spin Crossover in Iron and Cobalt
Complexes"
"Peroxo-Type
Intermediates in Class I Ribonucleotide
Reductase and Related Binuclear non-Heme Iron
Enzymes"
"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.
"Cobalamins
uncovered by modern electronic structure
calculations"
"Computational
Chemistry of Modified [MFe S ] and
[M Fe S ]
Clusters: Assessment of Trends in Electronic
Structure and Properties"
"Bioinorganic
Chemistry Modeled with the TPSSh Functional"
"Characterization
of Sodium Stibogluconate by Online Liquid
Separation Cell Technology Monitored by ICP-MS and
ES-MS and Computational Chemistry"
"A
Comparison of Tetrapyrrole Cofactors in Nature and
their Tuning by Axial Ligands "
"Improved
Interaction Potentials for Charged Residues in
Proteins"
"Computational
studies of modified [FeS ]
clusters: Why iron is optimal"
"Polarization
Effect for Hydrogen-Bonded Complexes of
Substituted Phenols with Water"
"Accurate
Computation of Reduction Potentials of 4Fe-4S
Clusters Indicates a Carboxylate Shift in P.
furiosus Ferredoxin"
"Performance
of Density Functionals for First Row Transition
Metals"
"The
role of axial ligands for the structure and
function of chlorophylls"
"Halide,
Ammonium, and Alkali Metal Ion Parameters for
Modeling Aqueous Solutions"
"Iron-Sulfur
clusters: Why iron?"
"The
reaction mechanism of iron and manganese
superoxide dismutases studied by theoretical
calculations"
"Chemical
properties of tetrapyrrole systems with Fe, Co,
and Ni"
"How
the Co-C bond is cleaved in B12 enzymes: A
theoretical study"
"The
electronic structure of Cob(I)alamin: The story of
an unusual nucleophile"
"O-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.
"How
heme binds O:
Reasons for reversible binding and spin
inversion"
"Conversion
of Homocysteine to Methionine by Methionine
Synthase: A Density Functional Study"
"The
allyl radical revisited. Complete electronic
spectrum from multiconfigurational second order
perturbation theory"
"Importance
of proximal hydrogen bonds in haem proteins"
" Theoretical
prediction of the Co-C bond strength in
cobalamins"
" Comparison
of the chemical properties of iron and cobalt
porphyrins and corrins"
" Metal-ion
enhanced ligand binding of AMD3100 to the CXCR4
receptor"
"The
axial N-Base is not important for Co-C bond
cleavage in cobalamins"
" Semi-empirical
studies of cobalamins, corrin models, and
cobaloximes. The nucleotide loop does not strain
the corrin ring"
" Theoretical
investigation of steric and electronic effects in
coenzyme B12 models"
