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Revealing noncovalent interactions.

Publication ,  Journal Article
Johnson, ER; Keinan, S; Mori-Sánchez, P; Contreras-García, J; Cohen, AJ; Yang, W
Published in: Journal of the American Chemical Society
May 2010

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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Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2010

Volume

132

Issue

18

Start / End Page

6498 / 6506

Related Subject Headings

  • Quantum Theory
  • Proteins
  • Molecular Conformation
  • Models, Molecular
  • Models, Chemical
  • Hydrogen Bonding
  • General Chemistry
  • Electrons
  • DNA
  • Base Sequence
 

Citation

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ICMJE
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Johnson, E. R., Keinan, S., Mori-Sánchez, P., Contreras-García, J., Cohen, A. J., & Yang, W. (2010). Revealing noncovalent interactions. Journal of the American Chemical Society, 132(18), 6498–6506. https://doi.org/10.1021/ja100936w
Johnson, Erin R., Shahar Keinan, Paula Mori-Sánchez, Julia Contreras-García, Aron J. Cohen, and Weitao Yang. “Revealing noncovalent interactions.Journal of the American Chemical Society 132, no. 18 (May 2010): 6498–6506. https://doi.org/10.1021/ja100936w.
Johnson ER, Keinan S, Mori-Sánchez P, Contreras-García J, Cohen AJ, Yang W. Revealing noncovalent interactions. Journal of the American Chemical Society. 2010 May;132(18):6498–506.
Johnson, Erin R., et al. “Revealing noncovalent interactions.Journal of the American Chemical Society, vol. 132, no. 18, May 2010, pp. 6498–506. Epmc, doi:10.1021/ja100936w.
Johnson ER, Keinan S, Mori-Sánchez P, Contreras-García J, Cohen AJ, Yang W. Revealing noncovalent interactions. Journal of the American Chemical Society. 2010 May;132(18):6498–6506.
Journal cover image

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2010

Volume

132

Issue

18

Start / End Page

6498 / 6506

Related Subject Headings

  • Quantum Theory
  • Proteins
  • Molecular Conformation
  • Models, Molecular
  • Models, Chemical
  • Hydrogen Bonding
  • General Chemistry
  • Electrons
  • DNA
  • Base Sequence