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
Medicinal and Molecular Biochemistry
The zinc cascade of Alzheimer's Disease identifying new approaches and targets for treating the disease
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).
K. P. Kepp*, Coordination Chemistry Reviews, 2017, 344, 363-374. "Heme: From quantum spin crossover to oxygen manager of life"
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
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"
The loss of function theory of Alzheimer's disease
K. P. Kepp*, Progress in Neurobiology, 2016, 143, 36-60.
Fundamental Physical Inorganic Chemistry
The thermochemcial spin series (a new series that complements the spectrochemical series of inorganic chemistry)
S. R. Mortensen, K. P. Kepp*, J. Phys. Chem. A 2015, 119, 4041-4050.
Oxophilicity and thiophilicity (first scale defined for the periodic table)
K.P. Kepp, Inorg. Chem 2016, in press.
Density Functional Theory
Mapping the direction and magnitude of systematic effects in theoretical chemistry to obtain chemical accuracy
K. P. Kepp*, Inorg. Chem. 2016, 55, 2717-2727. "Theoretical Study of Spin Crossover in 30 Iron Complexes"