AI Article Synopsis
- Molecular structure alone doesn't show the complex noncovalent interactions essential for biology and chemistry, impacting material and drug design.
- The developed method allows for detecting noncovalent interactions using electron density, highlighting the chemistry that complements traditional covalent structures.
- This approach efficiently analyzes large systems like proteins or DNA by visualizing nonbonded interactions as continuous surfaces, enhancing our understanding for designing better ligands.
Article Abstract
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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2864795 | PMC |
| http://dx.doi.org/10.1021/ja100936w | DOI Listing |
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