Revealing noncovalent interactions

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...

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Veröffentlicht in:Journal of the American Chemical Society Jg. 132; H. 18; S. 6498
Hauptverfasser: Johnson, Erin R, Keinan, Shahar, Mori-Sánchez, Paula, Contreras-García, Julia, Cohen, Aron J, Yang, Weitao
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States 12.05.2010
Schlagworte:
Base Sequence
DNA - chemistry
DNA - genetics
DNA - metabolism
Electrons
Hydrogen Bonding
Models, Chemical
Models, Molecular
Molecular Conformation
Proteins - chemistry
Proteins - metabolism
Quantum Theory
ISSN:1520-5126, 1520-5126
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Zusammenfassung: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.
Bibliographie:ObjectType-Article-1
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ISSN:1520-5126
1520-5126
DOI:10.1021/ja100936w