Kepp Research

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Research interests and some accomplishments:

Computer modeling of chemical, biological, and medicinal data: Data science; computational (bio)chemistry; disease models; structure, function, and evolution of proteins; physical and (bio)inorganic chemistry. Applications: To understand pathogenicity of diseases, with recent emphasis on Alzheimer's Disease, and to design molecular systems of interest and value.

Some main findings:
mechanism of vitamin B12 function (Co-C cleavage, with Ulf Ryde, Lund, 2003),
how O2 binds to heme (broad crossing mechanism, with Ulf Ryde 2004),
thermochemically consistent free energies of solvated ions (with W. L. Jorgensen, Yale, 2006, 2008), explicit protein evolution (using protein structures in phylogeny, with E. Shakhnovich, Harvard, 2013-),
the role of metal ions in Alzheimer’s disease (2012-),
density functional theory accuracy and benchmarking (2013-),
spin crossover (2009-)
protein evolution (theory of proteomic cost minimization, 2014),
the loss of function theory of Alzheimer’s disease (2016),
energy mechanism of neurodegenerative disease (2015-),
first quantitative scale and new explanation of oxophilicity (2016),

human disease-causing mutations and medicinal models (2011-);
disease prevalence models (Wilson's disease, AD, 2017-).

Dec 2021: Our analysis and review of the structural biology of the SARS-CoV-2 spike protein is now pubished in ACS Infectious Diseases.
June 2021: Our review summarizing the FIST model of familial Alzheimer's disease in press in WIRES Computational molecular Science.
Apr 2021: Our new method - SimBa - for computing protein stability effects of mutations is published.
Feb 2021: Our study investigating precision in protein stability calculation out (with Prof Blundell @ Cambridge)
Jan 2021: Our new computational explanation of Alzheimer drugs published
Aug 2020: Our collaboration with Prof Blundell @Cambridge on protein stability models is now published in JCIM
March 2020: Our new paper on protein cryo-EM effects out in PCCP
January 2020: Welcome to Octav Caldaruru, Ph.D.
who will work on protein stability.
January 2019: Welcome to Kaylanashis Jana, Ph.D.
who will work as a postdoc on protein thermostability and force field balance.
June 2018: Welcome to Budheswar, who will work as a postdoc on predicting Alzheimer's disease-causing mutations
May 2018: Humble thanks to DFF and the Danish taxpayers for supporting our project on developing new protein stability prediction tools
May 2018: Kasper silently celebrates his 100th review report for ACS in the Paragon Plus System.
April-May 2018: Kasper is on family leave from work.
Feb 1, 2018. Ning Tang joins as DFF postdoctoral fellow working on new medicine targeting gamma secretase in Alzheimer's disease. Welcome!
Jan 1, 2018. Rukmankesh will join our group to study laccases in collaboration with Prof. Anne Meyer, DTU Chemical Engineering - Welcome!
Dec 12, 2017. Arun defends his ph.d. thesis on proteins in Alzheimer's Disease. Congratulations!
Dec 7, 2017. NNF awards us funding for our project that will explore the causes and disease properties of mutations in Alzheimer's disease. Thanks!
July 4, 2017. Kasper speaks at the EICC4 conference
May 8, 2017. Kasper will speak at the Danish Annual meeting for Neuroscience
May 8, 2017. DFF funds our research into the mechanism and new treatments targeting the protein gamma secretase (commence 2018) Thanks!
March 2017. Review of heme's amazing chemical properties and role in life is out.
Feb 2017. Benchmarking DFT for gold: First detailed benchmark of DFT's ability to describe diverse chemical bonds to gold
Jul 2016. Kasper speaks at the ICPP conference in Nanjing, China, on heme biochemistry.
Jun 2016. Loss of function in Alzheimer's Disease. A comprehensive explanation why current clinical trials fail
Apr 2016. Protein stability effects are universal and can predict stabilities of protein variants relevant to protein engineering and evolution. 
Feb 2016. The general mess of Aβ. New meta-analysis shows no relationship between cell and mouse data and clinical outcome, i.e. do not reflect aging human AD.
Sep 2015. The quest for the structure of β-amyloid (new work published in ChemPhysChem)
Aug 2015. Speaking at the ECOSTBio meeting in Belgrade, Aug 24-25.
July 2015. Speaking at the ICCB conference in Kauai, Hawaii, July 2 to 6. 
June 2015. EMBO neuro- degeneration meeting in Heidelberg June 14-17. 
March 2015. Molecular Causes of ALS: Coupling protein energy to real patient data. 
Feb 2015. New mechanism of laccase inhibition: impairing reorganization energies. 
Nov 2014. New patent WO2014167112 for synthesizing sugars 
Nov 2014. First relation between patient data and chemical properties of genetic variants causing Alzheimer's disease
Oct 2014. Søren Brander defends his Ph.D.  Congratulations!
Sep 2014. Arun joins our group as a ph.d. student to work on proteins involved in Alzheimer's disease.
Dec 2013. Kasper joins the Management commitee of the COST action on spin states in biochemistry and technology

Jun 2013. Pouria Dasmeh successfully defends his Ph.D. Congratulations!
Dec 2012. Our research is described in the Danish newspaper Politiken.
Oct 2012. New review in Chemical Reviews on "Bioinorganic Chemistry of Alzheimer's Disease"
Sep 2012. Kasper speaks at the CECAM workshop in Zaragoza, Sep 18-21.

Copyright 2014. Kasper P. Kepp.

Thanks to our sponsors:

ministry    EMBODTUDCSC