DTU Chemistry - Kasper Planeta Kepp - Colorbox

Research

METHOD DEVELOPMENT
OPLS force fields with consistent free energies for charged groups:
(non-bonded parameter files for Gromacs MD simulation)

OPLS-2006
Jensen, K. P. & Jorgensen, W. L. 2006

OPLS-2008/TIP4P
OPLS-2008/TIP3P
Jensen, K. P. 2008

SOME MAIN DISCOVERIES
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Medicinal and Molecular Biochemistry
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The zinc cascade of Alzheimer's Disease identifying new approaches and targets for treating the disease 

DTU Chemistry - Kasper Planeta Kepp - Alzheimer's Disease

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The mechanism of oxygen binding and activation by heme, a process crucial to all major life forms on this planet but formally forbidden by quantum mechanics (together with Ulf Ryde, Lund University).

DTU Chemistry - Kasper Planeta Kepp
K. P. Kepp*, Coordination Chemistry Reviews, 2017, 344, 363-374. "Heme: From quantum spin crossover to oxygen manager of life" 


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Presenilins: The dynamic mechanism of presenilin function; the most complete structure of presenilin 1, the main genetic risk factor and drug target of Alzheimer's disease
 
DTU Chemistry - Kasper Planeta Kepp

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"

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"

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The loss of function theory of Alzheimer's disease

DTU Chemistry - Kasper Planeta Kepp

K. P. Kepp*, Progress in Neurobiology, 2016, 143, 36-60.

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Fundamental Physical Inorganic Chemistry
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The thermochemcial spin series (a new series that complements the spectrochemical series of inorganic chemistry)
DTU Chemistry - Kasper Planeta Kepp - Fundamental Physical Inorganic Chemistry

S. R. Mortensen, K. P. Kepp*, J. Phys. Chem. A 2015, 119, 4041-4050.

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Oxophilicity and thiophilicity (first scale defined for the periodic table)

DTU Chemistry - Kasper Planeta Kepp - Fundamental Physical Inorganic Chemistry

K.P. Kepp, Inorg. Chem 2016, in press.

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Density Functional Theory
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Mapping the direction and magnitude of systematic effects in theoretical chemistry to obtain chemical accuracy

DTU Chemistry - Kasper Planeta Kepp - Fundamental Physical Inorganic Chemistry

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