The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Revealing Noncovalent Interactions
Open accessAbstract
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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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-citationCramer, R. D., Patterson, D. E., & Bunce, J. D. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00226a005 · Cited by 3,931
Cited by
Multiwfn: A multifunctional wavefunction analyzer
Lu, T., & Chen, F. (2012) · Journal of Computational Chemistry · doi:10.1002/jcc.22885 · Cited by 45,371
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Defining the hydrogen bond: An account (IUPAC Technical Report)
Arunan, E., Desiraju, G. R., Klein, R. A., Sadlej, J., Scheiner, S., Alkorta, I., Clary, D. C., Crabtree, R. H., Dannenberg, J. J., Hobza, P., et al. (2011) · Pure and Applied Chemistry · doi:10.1351/pac-rep-10-01-01 · Cited by 1,021
Critic2: A program for real-space analysis of quantum chemical interactions in solids
Otero-de-la-Roza, A., Johnson, E. R., & Luaña, V. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.10.026 · Cited by 835
Self-citationApplications of π-π stacking interactions in the design of drug-delivery systems
Zhuang, W.-R., Wang, Y., Cui, P.-F., Xing, L., Lee, J., Kim, D., Jiang, H.-L., & Oh, Y.-K. (2019) · Journal of Controlled Release · doi:10.1016/j.jconrel.2018.12.014 · Cited by 508
Metadata
- Authors
- Johnson, E. R., Keinan, S., Mori-Sánchez, P., Contreras-García, J., Cohen, A. J., & Yang, W.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-04-15
- Volume
- 132
- Issue
- 18
- Pages
- 6498-6506
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2104919283
- Cited by
- 9,553
- References
- 3
- FWCI
- 41.18
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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