Hanxun Wang

TL;DR: In this article, the π-π stacking and van der Waals interactions accounted for the major adsorption interactions between graphene oxide and its removing pesticides through integrating both density functional theory (DFT) calculation, fully atomistic molecular dynamics (MD) simulation, and binding free energy calculation.

TL;DR: Computational methods including protein comparison, molecular docking, QM/MM, molecular dynamics simulations, and density functional theory (DFT) calculation revealed the crucial factors accounting for selective inhibition of PAK4 over NIK, including different protein-ligand interactions, the positions and conformations of key residues, and the ligands flexibilities.

TL;DR: In this article, the authors integrated density functional theory (DFT) calculation, fully atomistic molecular dynamics (MD) simulation and binding free energy calculation to investigate the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube.

TL;DR: A molecular modeling study on a set of 43 thieno[3,2-b]pyrrole competitive inhibitors of LSD1 using three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics simulations indicated the good predictive power and statistical reliability of this model.

TL;DR: Quinone–thioether metabolites of HQ afforded high affinity to the above proteins that purportedly cause a surge in the generation of ROS, providing a prospective insight into the mechanisms of ROS motivation, expanding HQ-mediated toxicology profiles.