Xiaojun Yao

TL;DR: The molecular docking combined with Prime/MM–GBSA simulation can not only be used to rapidly and accurately predict the binding‐free energy of novel Chk1 inhibitors but also provide a novel strategy for lead discovery and optimization targeting Chk 1.

TL;DR: A molecular modeling study combining QM-polarized ligand docking, molecular dynamics, free energy calculation, and three-dimensional quantitative structure-activity relationships (3D-QSAR) was performed to understand the binding mode between the inhibitors and (V600E)B-RAF kinase and the structural requirement for the inhibiting activity.

TL;DR: In this paper, the structure and optical properties of the ZnO/graphene composites were theoretically studied by density functional theory calculations, and the binding energies, difference charge densities, PDOSs, work functions, and their optical properties were analyzed.

TL;DR: Binding free energies decomposition analysis and further structural analysis indicate that the dominating effect of van der Waals interaction drives the binding process, and key residues play important roles by forming hydrogen bond, salt bridge, and hydrophobic interactions with the DFG-out conformation of p38α.

TL;DR: The cross-resistance mechanism proposed could give some important information for the future rational design of novel INSTIs overcoming cross-Resistance and can be generally applicable to investigate drug resistance mechanism for other biomolecular systems.