Browsing by Subject "Molecular dynamics"
Now showing items 1-3 of 3
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Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies
(Royal Society of Chemistry, 2021-02-02)We investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structurei.e(spike receptor-binding domain complexed with its ... -
Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine-sulfonamide hybrids as selective BRAFV600E inhibitors
(Royal Society of Chemistry, 2022-10-21)The �RAS-RAF-MEK-ERK� pathway is an important signaling pathway in melanoma. BRAFV600E (70-90%) is the most common mutation in this pathway. BRAF inhibitors have four types of conformers: type I (?C-IN/DFG-IN), type II ... -
In silico screening and molecular interaction studies of tetrahydrocannabinol and its derivatives with acetylcholine binding protein
(Bentham Science Publishers B.V., 2018)Background: Alzheimer’s disease (AD) is the fourth largest cause of death among people over 65 years of age. Accumulation of β-amyloid and cholinergic deficiency are two prominent pathological descriptions for AD. Objective: ...