Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 7...

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Veröffentlicht in:	The Journal of chemical physics 2023-03, Vol.158 (9), p.094301-094301
Hauptverfasser:	Villot, Corentin, Lao, Ka Un
Format:	Artikel
Sprache:	eng
Schlagworte:	Amino acids Chemistry Density functional theory Dimers Electronic structure Electrostatics Machine learning Perturbation theory Physics Potential energy
Online-Zugang:	Volltext
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