Revealing Noncovalent Interactions | RDL Research Database

Abstract

Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives. Our approach reveals the underlying chemistry that compliments the covalent structure. It provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids. Most importantly, the method, requiring only knowledge of the atomic coordinates, is efficient and applicable to large systems, such as proteins or DNA. Across these applications, a view of nonbonded interactions emerges as continuous surfaces rather than close contacts between atom pairs, offering rich insight into the design of new and improved ligands.

Keywords

Non-covalent interactionsChemistryvan der Waals forceSteric effectsHydrogen bondChemical physicsCovalent bondMoleculeComputational chemistryNanotechnologyStereochemistryOrganic chemistry

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Publication Info

Year: 2010
Type: article
Volume: 132
Issue: 18
Pages: 6498-6506
Citations: 8651
Access: Closed

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APA Style

                            
                                
                                    Erin R. Johnson, 
                                
                                    Shahar Keinan, 
                                
                                    Paula Mori‐Sánchez
                                
                                et al.
                            
                            (2010). 
                            Revealing Noncovalent Interactions. 
                            Journal of the American Chemical Society
                            , 132
                            (18)
                            , 6498-6506.
                            https://doi.org/10.1021/ja100936w
                        

Identifiers

DOI: 10.1021/ja100936w