Search Results - "Kasper, P"

A Quantitative Scale of Oxophilicity and Thiophilicity by Kepp, Kasper P

“…Oxophilicity and thiophilicity are widely used concepts with no quantitative definition. In this paper, a simple, generic scale is developed that solves issues…”
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Bioinorganic Chemistry of Alzheimer’s Disease by Kepp, Kasper P

“…Kepp examines the use of bioinorganic chemistry with regard to treating Alzheimer's disease…”
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Theoretical Study of Spin Crossover in 30 Iron Complexes by Kepp, Kasper P

“…Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative metabolism and promising technological potential. The SCO tendency…”
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Alzheimer's disease due to loss of function: A new synthesis of the available data by Kepp, Kasper P

“…Alzheimer's Disease (AD) is a highly complex disease involving a broad range of clinical, cellular, and biochemical manifestations that are currently not…”
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Comment on "Density functional theory is straying from the path toward the exact functional" by Kepp, Kasper P

“…Medvedev (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s…”
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The Chemical Bond between Transition Metals and Oxygen: Electronegativity, d‑Orbital Effects, and Oxophilicity as Descriptors of Metal–Oxygen Interactions by Moltved, Klaus A, Kepp, Kasper P

“…The chemical bonds between a transition metal (M) and oxygen (O) are of major importance in catalysis, mineralogy, biology, and astrophysics, and an adequate…”
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Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional by Siig, Oliver S, Kepp, Kasper P

“…Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging technologies such as molecular electronics and sensors, and thus…”
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A quantitative model of human neurodegenerative diseases involving protein aggregation by Kepp, Kasper P.

“…Human neurodegenerative diseases such as Alzheimer's disease, Parkinson's disease, and amyotrophic lateral sclerosis involve protein aggregation and share many…”
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Chemical Causes of Metal Nobleness by Kepp, Kasper P.

“…Humans have appreciated the “noble” metals for millennia, yet modern chemistry still struggles with different definitions. Herein, metal nobleness is analyzed…”
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Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory by Moltved, Klaus A, Kepp, Kasper P

“…Despite their vast importance to inorganic chemistry, materials science, and catalysis, the accuracy of modeling the formation or cleavage of metal–ligand…”
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The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models by Somavarapu, Arun Kumar, Kepp, Kasper P.

“…We studied the dynamics of Aβ40, involved in Alzheimer's disease, by using 21 methods combined from Amber03, Amber99sb‐ILDN, Charmm27, Charmm22*, OPLS‐2001,…”
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Free Energies of Hydration for Metal Ions from Heats of Vaporization by Kepp, Kasper P

“…Consistent thermochemical data are of major importance for predicting and rationalizing stability and reactivity throughout chemistry. The free energy of…”
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A structural-chemical explanation of fungal laccase activity by Mehra, Rukmankesh, Muschiol, Jan, Meyer, Anne S., Kepp, Kasper P.

“…Fungal laccases (EC 1.10.3.2) are multi-copper oxidases that oxidize a wide variety of substrates. Despite extensive studies, the molecular basis for their…”
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Thermochemically Consistent Free Energies of Hydration for Di- and Trivalent Metal Ions by Kepp, Kasper P

“…This paper uses the relationship between the standard half reduction potential, the third ionization potential, and the free energies of hydration (ΔG hyd) of…”
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Cryo-temperature effects on membrane protein structure and dynamics by Mehra, Rukmankesh, Dehury, Budheswar, Kepp, Kasper P

“…Innovations in cryogenic electron microscopy (Cryo-EM) have led to high-quality structures of important proteins such as the ribosome and γ-secretase, the…”
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Trends in Strong Chemical Bonding in C2, CN, CN–, CO, N2, NO, NO+, and O2 by Kepp, Kasper P

“…The strong chemical bonds between C, N, and O play a central role in chemistry, and their formation and cleavage are critical steps in very many catalytic…”
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Towards a “Golden Standard” for computing globin stability: Stability and structure sensitivity of myoglobin mutants by Kepp, Kasper P.

“…Fast and accurate computation of protein stability is increasingly important for e.g. protein engineering and protein misfolding diseases, but no consensus…”
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Benchmarking Density Functionals for Chemical Bonds of Gold by Kepp, Kasper P

“…Gold plays a major role in nanochemistry, catalysis, and electrochemistry. Accordingly, hundreds of studies apply density functionals to study chemical bonding…”
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Molecular dynamics of C99-bound γ-secretase reveal two binding modes with distinct compactness, stability, and active-site retention: implications for Aβ production by Dehury, Budheswar, Tang, Ning, Kepp, Kasper P

“…The membrane protease γ-secretase cleaves the C99 fragment of the amyloid precursor protein, thus producing the Aβ peptides central to Alzheimer's disease…”
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Characterization of an alkali- and halide-resistant laccase expressed in E. coli: CotA from Bacillus clausii by Brander, Søren, Mikkelsen, Jørn D, Kepp, Kasper P

“…The limitations of fungal laccases at higher pH and salt concentrations have intensified the search for new extremophilic bacterial laccases. We report the…”
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