CURRENT RESEARCH IN OUR GROUP

Electrostatic interactions dominate the structures and energies of biomolecules, yet they have so far not been addressed accurately in current force fields. In particular, the fixed atomic charge force fields give rise to large errors in relative free energies of charged groups, including metal ions, halide ions, and charged amino acid side chains. These groups need to be put on the same free energy scale.

The main theoretical method used today for the study of chemistry is DFT. We use accurate benchmarks to evaluate the large amount of density functionals currently available, and to rationally explain why some functionals fail and others succeed in modeling particular properties. In some areas, our studies have caused a complete turn to other methods, e.g. the use of BP86 in vitamin B12 chemistry.

The metal sites in small proteins are modified and their properties computed, in order to understand molecular evolution and to develop new functional metal sites. We work in particular with modified tetrapyrroles and iron-sulfur clusters. The ultimate goal is to design and develop new miniproteins with non-natural metal sites having complex functionality needed for green chemistry and medicine.

K. P. Jensen, W. L. Jorgensen,

"Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions",

J. Chem. Theory. Comput. 2006, 2, 1499-1509.

K. P. Jensen,

"Improved Interaction Potentials for Charged Residues in Proteins",

J. Phys. Chem. B 2008, 112, 1820-1827.

W. L. Jorgensen, K. P. Jensen, A. N. Alexandrova,

"Polarization Effect for Hydrogen-Bonded Complexes of Substituted Phenols with Water",

J. Chem. Theor. Comput. 2007, 3, 1987 - 1992.

K. P. Jensen, U. Ryde,

"Theoretical prediction of the Co-C bond strength in cobalamins",

J. Phys. Chem B. 2003, 107(38), 7539-7545.

K. P. Jensen, B. O. Roos, U. Ryde,

"Performance of Density Functionals for First Row Transition Metals",

J. Chem. Phys. 2007, 126, 014103.

K. P. Jensen, U. Ryde,

"Cobalamins uncovered by modern electronic structure calculations",

Coord. Chem. Rev. 2008, accepted.

 

K. P. Jensen, P. Rydberg, J. Heimdal, U. Ryde,

"A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands ",

in: "Computational Modeling for Homogenous and Enzymatic Catalysis", Chapter 2, p. 27.

Ed. D. G. Musaev and K. Morokuma, Wiley-VCH Verlag GmbH & Co. 2008.

K. P. Jensen, B. L. Ooi, H. E. M. Christensen,

"Accurate Computation of Reduction Potentials of 4Fe-4S Clusters Indicates a Carboxylate Shift in P. furiosus Ferredoxin",

Inorg. Chem. 2007, 46, 8710-8716.

K. P. Jensen,

"Computational studies of modified [Fe₃S₄] clusters: Why iron is optimal",

J. Inorg. Biochem. 2008, 102, 87-100.