Статья

Revealing Noncovalent Interactions

Erin R. JohnsonDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United KingdomShahar KeinanDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United KingdomPaula Mori‐SánchezDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United KingdomJulia Contreras‐GarcíaDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United KingdomAron J. CohenDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United KingdomWeitao YangDepartment of Chemistry, Duke University, Durham, North Carolina 27708, and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

2010en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1021/ja100936w

Цитирования и источники

Цитирований: 9Использованных источников: 0

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