Fast and accurate techniques to detect non-covalent interactions in biosystems
To rationalize structure and to get insights into functions and dynamics of macromolecules, an accurate determination of their non-covalent interactions networks is crucial. To accomplish this task, in collaboration with the group directed by Julia Contreras-García (Sorbonne University), we have introduced a strategy consisting in the coupling of our ELMO libraries with the well-established NCI (non-covalent interaction) method.
When applied to large systems, the novel NCI-ELMO technique always outperforms the original NCI method based on the use of promolecular densities and is always in close agreement with NCI analyses bases on fully quantum chemical computations. Quantitative extensions of the NCI-ELMO strategy are currently ongoing, with the goal of making the new technique a useful tool to rapidly and accurately monitor the time-evolution of non-covalent interactions networks in biological systems, which could also have a possible impact in drug design. In this context, in collaboration with Eric Hénon and his group (University of Reims Champagne-Ardenne) we are also coupling the ELMO libraries with the Independent Gradient Model (IGM), another topological approach that is used to unravel the network of covalent and non-covalent interactions in chemical systems. |
Representative publications
- D. Arias-Olivares, E. K. Wieduwilt, J. Contreras-García, A. Genoni*
Journal of Chemical Theory and Computation 15, 6456-6470 (2019)
- E. K. Wieduwilt, J.-C. Boisson, G. Terraneo, E. Hénon, A. Genoni*
Molecular Orbital Approach
Journal of Chemical Information and Modeling 61, 795-809 (2021)