WELCOME TO OUR RESEARCH GROUP....
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-).