Revealing noncovalent interactions.
Journal Article (Journal Article)
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.
Full Text
Duke Authors
Cited Authors
- Johnson, ER; Keinan, S; Mori-Sánchez, P; Contreras-García, J; Cohen, AJ; Yang, W
Published Date
- May 2010
Published In
Volume / Issue
- 132 / 18
Start / End Page
- 6498 - 6506
PubMed ID
- 20394428
Pubmed Central ID
- PMC2864795
Electronic International Standard Serial Number (EISSN)
- 1520-5126
International Standard Serial Number (ISSN)
- 0002-7863
Digital Object Identifier (DOI)
- 10.1021/ja100936w
Language
- eng