Modeling noncovalent interactions in supra/bio catalysis

August 26, 2019 to August 30, 2019


  • Etienne Derat (Sorbonne Université, France)
  • Narahari Sastry (CSIR-Indian Institute of Chemical Technology, Hyderabad, India)
  • Esmail ALIKHANI (Sorbonne Université, France)


LabEx MiChem



Understanding the role of non-covalent interactions and their manifestation in bestowing the function and properties of molecules and materials is interesting in its own right. The last decades witnessed a overwhelming activity in this area, both from theoretical and experimental points of view. Currently, it is possible to track this research increase back to the discovery of the self-interaction error in DFT which is devoid of dispersion errors [1,2] Following these developments computation has become extremely efficient to apply on relatively large systems involving a number of dispersive and non-covalent interactions[3]. Thus, the attempts towards understanding the role, relevance and occurance of non-covalent in wide ranging areas such as, supramolecular chemistry, crystal engineering, drug-receptor, protein-protein and other interactions. A topic of fundamental interest is delineating the catalytic, including biocatalysis, mechanism where non-covalent interactions play an important role to increase the catalytic efficiency or selectivity. The workshop will focus on the computational and theoretical aspects of non-covalent interactions, biocatalysis, supramolecular catalysis, including the catalyst design.


[1] S. Grimme; Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction. J. Comp. Chem. 2006, 27 (15), 1787–1799.
[2] Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom–Atom Dispersion Corrections. Phys. Chem. Chem. Phys. 2008, 10 (44), 6615–6620.
[3]The topic of non-covalent interactions was recently highlighted in a special issue of Chemical Review (May 2016), edited by Pavel Hobza and Jan Řezáč :
Also see, Mahadevi, A.S., Sastry, G.N. Chemical reviews, 2013,113, 2100-2138