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J. Grunenberg


Molecular Recognition

In contrast to other areas of natural sciences and the humanities, there are only a few examples in the biochemical literature where the question of emergence (that means in our context the robustness of a macroscopic phenomenon against microscopic variations) is entered into. This is somewhat disturbing since many examples of emergence are obvious in molecular sciences as well. Quite the contrary, especially in the field of molecular recognition, very subtle but allegedly decisive individual host/guest interactions are held responsible for many recognition processes and the asserted rational design of tailored receptors. Nevertheless, the actual enthalpic and entropic driving forces, which control the observed selectivity, and (even more important) the dependency on individual atom/atom interactions, are still to be unravelled in many instances.

[1] The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes Grunenberg. J. Chem. Theory Comput. 2014.
[2] Complexity in Molecular Recognition. Phys. Chem. Chem. Phys., 2011.
[3] Anion Binding to Resorcinarene-Based Cavitands: The Importance of C-H...Anion Interactions. Angew. Chem. Int. Ed. 2008.
[4] Direct Assessment of Interresidue Forces in Watson-Crick Base Pairs Using Theoretical Compliance Constants. J. Am. Chem. Soc. 2004.

Mechanochemistry / Bond Theory

Though noncovalent bonds are the key to many phenomena in biochemistry, the understanding of such interactions is still hampered by the fact that they are usually inferred indirectly. This indirect assessment often leads to conflicting interpretations of a specific noncovalent bond, sometimes ranging from repulsive over negligible to attractive. A direct and reliable assessment of individual weak interactions in polyvalent molecular complexes is therefore needed. We have developed and introduced the theory a generalized Compliance Matrix for the study of non-covalent interactions. Compliance Constants describe what came into focus of experiment and theory: the mechanical strength of a bond (covalent or noncovalent). Our method uniquely describes the influence of individual hydrogen bonds on the stability of supramolecular complexes.

[1] Quantum chemistry: Quadruply bonded carbon. Nature Chemistry, 2012
[2] Efficient Computation of Compliance Matrices in Redundant Internal Coordinates from Cartesian Hessians for Non-Stationary Points. Journal of Chemical Physics 2010.
[3] How strong is it? The interpretation of Compliance and Force Constants. Chem. Soc. Rev., 2008.

Computational Spectroscopy

Computational chemistry has reached a high degree of maturity and comprehension making it one of the vivid research areas in modern chemical and physical research in general. This is true because an accurate simulation of spectroscopic properties is one of the major challenges and - at the same time - a precious benefit of modern theoretical chemistry. Predictions concerning single molecules, molecular clusters or even the solid state in combination with detailed information from apparatus based experiments are therefore currently providing the ingredients to an auspicious revolution in the borderland between theory and experiment.

[1] Helicenes Truncated to a Minimum: Access Through a Domino Approach Involving Multiple Carbopalladations and a Stille Coupling Angewandte Chemie, 2014.
[2] Computational Spectroscopy Grunenberg, Jörg. (Ed.), Wiley, 2010.
[3] Effect of Nitrogen Adsorption on the Mid-Infrared Spectrum of Water Clusters. J. Phys. Chem. A, 2011.
[4] Calculation of The Structure, Potential Energy Surface, Vibrational Dynamics, and Electric Dipole Properties for the Xe:HI van der Waals Complex. Journal of Chemical Physics ,2011.
[5] Identification of Individual PCT Congeners Using Theoretical Vibrational Spectra. Journal of Chemical Physics ,2011.
Prof. Dr. Jörg Grunenberg

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