Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level

In the present study, five novel LNA based antisense modifications have been proposed. A conformational search was carried out using TANGO, followed by geometry optimization using MOPAC. Based on their electronic energies the most stable conformation for each modification was identified. Further, DF...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2021-09, Vol.107, p.107945-107945, Article 107945
Hauptverfasser:	Uppuladinne, Mallikarjunachari V.N., Dowerah, Dikshita, Sonavane, Uddhavesh B., Ray, Suvendra Kumar, Deka, Ramesh C., Joshi, Rajendra R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Antisense modifications Conformational search DFT Global descriptors LNA MD Simulations Quantum calculations TANGO
Online-Zugang:	Volltext
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