Skip to Main content Skip to Navigation
Journal articles

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

Abstract : Accurate determinations of noncovalent interactions in biological systems are fundamental to rationalize the structure and to get insights into the functions and the dynamics of macromolecules. Here we propose a new tool for the efficient identification of noncovalent interactions in proteins. The noncovalent interaction (NCI) method, a well-established strategy to detect noncovalent interactions in chemical systems, is coupled with the libraries of extremely localized molecular orbitals (ELMOs), which allow instantaneous reconstruction of quantum mechanically rigorous electron distributions of polypeptides and proteins. Test calculations performed on different interactions show that the new NCI-ELMO strategy always outperforms the original NCI method based on the promolecular approximation, while it is in close agreement with original NCI analyses based on fully quantum mechanical calculations. The new technique allows for unraveling the network of interactions in biological systems and to rapidly monitor their evolutions with time, with possible consequences on the design of new drugs.
Complete list of metadata

Cited literature [89 references]  Display  Hide  Download
Contributor : Alessandro Genoni Connect in order to contact the contributor
Submitted on : Sunday, May 10, 2020 - 10:46:13 PM
Last modification on : Sunday, June 26, 2022 - 2:49:37 AM


Files produced by the author(s)



David Arias-Olivares, Erna K. Wieduwilt, Julia Contreras-García, Alessandro Genoni. NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00658⟩. ⟨hal-02324015⟩



Record views


Files downloads