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2020-04-23
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Table 4_Mechanism of nimodipine in treating neurodegenerative diseases: in silico target identification and molecular dynamic simulation.xlsx
AimNimodipine has shown neuroprotective effects in several studies; however, the specific targets and mechanisms remain unclear. This study aims to explore the potential targets and mechanisms of nimo
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HexagonRingCalculator: A Handy Code for Hexagonal Ring Characterization in Atomistic Simulations
Hexagonal rings are critical to the properties of many nanomaterials by determining their mechanical strength, thermal stability, and electrical conductivity, therefore this kind of structure has been
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Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
In order to investigate the impact of an external electric field on the sensitivity of β-HMX explosives, we employ first-principles calculations to determine the molecular structure, dipole moment, an
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Molecular docking and molecular dynamics simulation studies reveal repurposing I-Motif ligand as a promising protease inhibitor against SARS-CoV-2 variants
The COVID-19 caused by the SARS-CoV-2 virus has escalated into a global pandemic, urgently necessitating effective treatments. Tremendous research of the SARS-CoV-2 main protease have enabled insight
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Prime MM/GBSA binding free energy decomposition for SIRT4–ligand complexes.
Prime MM/GBSA binding free energy decomposition for SIRT4–ligand complexes.
Figshare2025-11-17 更新00
