Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface

Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface

The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-COV-2), which causes coronavirus disease-19 (COVID-19) has caused more than 2 million deaths around the globe. The high transmissibility rate of the disease is related to the strong interaction between the virus spike receptor-bi...

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Bibliographic Details
Main Authors: Marcelina Ogedjo, Isaac Onoka, Mtabazi Sahini, Daniel M. Shadrack
Format: Article
Language:English
Published: Elsevier 2021-09-01
Series:Biochemistry and Biophysics Reports
Subjects:
Natural products
Covid-19
SARS-CoV-2
Molecular docking
MD simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2405580821001187

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