Dear organizers, Dear participants,

We have been informed of scamming actions. Please note that CECAM has not authorized any travel agency to act on its behalf. You should never give out your credit card details in order to secure your hotel reservation or perform any other actions relative to a CECAM workshop/school organisation.

Please inform us if you have received a suspicious phone call/email.

We are trying our best to identify the source.

Kind regards,
CECAM team.

Modeling noncovalent interactions in supra/bio catalysis

August 26, 2019 – August 30, 2019

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

Coming soon

Coming soon