Nature

Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug

Covalent organic frameworks (COFs) have attracted attention as novel nanocarriers for anticancer drug delivery due to their properties such as large surface area, tunable porosity, and customizable ...
Nature

Identification of potential modulators for human GPD1 by docking-based virtual screening, molecular dynamics simulations, binding free energy calculations, and DeLA-drug analysis

Cytosolic Glycerol-3-phosphate dehydrogenase 1 (GPD1, EC 1.1.1.8) plays a pivotal role in regulating the Embden-Meyerhof glucose glycolysis pathway (E-M pathway), as well as in conditions such as ...