Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 18, Pages 6498-6506Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja100936w
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Funding
- Natural Sciences and Engineering Research Council of Canada
- National Science Foundation
- National Institute of Health
- Spanish MALTA-Consolider Ingenio-2010 [CSD2007-00045]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0911119] Funding Source: National Science Foundation
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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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