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Modeling noncovalent interactions in supra/bio catalysis

par ip2ct - publié le

Modeling noncovalent interactions in supra/bio catalysis
26 au 30 août 2019 à Sorbonne Université

Organisateurs : E. Alikhani (MoNaRIS, S.U, France), Etienne Derat (IPCM, S.U, France), N. Sastry (CSIR-Indian Institute of Chemical Technology, Hyderabad, India)

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.

Soutien de l’IP2CT

https://www.cecam.org/workshop1696/