N. Maroli

Riding the Wave: Unveiling the Conformational Waves from RBD to ACE2

This study uses molecular dynamics simulations to show how RBD mutations affect ACE2 binding affinity and structural transitions, revealing implications for viral entry and antibody efficacy.

Aquaporin-4 mediated aggregation of Alzheimer's amyloid β-peptide

This study investigates how Aquaporin-4 facilitates the clearance of Alzheimer's amyloid β-peptide by slowing its aggregation and reducing toxicity at lipid surfaces through molecular dynamics simulations and experimental validation.

Molecular Dynamics Simulations Show How Antibodies May Rescue HIV-1 Mutants Incapable of Infecting Host Cells

The paper uses molecular dynamics simulations to show how antibodies can rescue HIV-1 mutants that cannot infect host cells by restoring the native gp41 conformation.

Mechanistic Insights into the Effects of Key Mutations on SARS-CoV-2 RBD-ACE2 Binding

This study examines how key mutations in SARS-CoV-2 RBD affect binding to ACE2 using molecular dynamics simulations and free energy calculations, finding increased binding affinities in mutated variants.

Melatonin Protects T-2 toxin-induced neuronal stress through Acetylcholinesterase & Cytochrome P450 receptor-mediated signaling

The paper shows melatonin inhibits T-2 toxin's effects on acetylcholinesterase and cytochrome P450 receptors through molecular docking, dynamics, and free energy calculations.