title: Revealing noncovalent interactions.
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.
authors.affiliation: Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Erin R
authors.initials: ER
authors.lastname: Johnson
authors.forename: Shahar
authors.initials: S
authors.lastname: Keinan
authors.forename: Paula
authors.initials: P
authors.lastname: Mori-Sánchez
authors.forename: Julia
authors.initials: J
authors.lastname: Contreras-García
authors.forename: Aron J
authors.initials: AJ
authors.lastname: Cohen
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang
mesh_terms: D001483:Base Sequence; D004247:DNA / Q000737:chemistry / Q000235:genetics / Q000378:metabolism; D004583:Electrons; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory
chemical_list: D011506:Proteins; D004247:DNA
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