Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach

We demonstrate a cost‐effective alternative employing the fragment‐based molecular tailoring approach (MTA) for building the potential energy surface (PES) for two dipeptides viz. alanine‐alanine and alanine‐proline employing correlated theory, with augmented Dunning basis sets. About 1369 geometrie...

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Veröffentlicht in:	Chemphyschem 2023-05, Vol.24 (10), p.e202200784-n/a
Hauptverfasser:	Khire, Subodh S., Gattadahalli, Nandini, Gurav, Nalini D., Kumar, Anmol, Gadre, Shridhar R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine Angles (geometry) Basis functions dipeptides fragmentation method Mathematical analysis molecular tailoring approach Potential energy potential energy surfaces Ramachandran plots
Online-Zugang:	Volltext
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