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

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

Content Provider	Hyper Articles en Ligne (HAL)
Author	Arias-Olivares, David Wieduwilt, Erna, K. Contreras-García, Julia Genoni, Alessandro
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.
Related Links	https://hal.univ-lorraine.fr/hal-02324015/file/NCI-ELMO.pdf
ISSN	15499618
e-ISSN	15499626
DOI	10.1021/acs.jctc.9b00658
Journal	Journal of Chemical Theory and Computation
Language	English
Publisher	HAL CCSD American Chemical Society
Publisher Date	2019-09-25
Access Restriction	Open
Subject Keyword	Cristallography Chemical Sciences or physical chemistry Chemical Sciences Theoretical and
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Chemical Engineering Computer Science Applications

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