Highlights•AlphaFold models have rigid protein structures.•Advanced deep algorithms fed
relevant data can accurately predict structures.•Algorithmic advances can harness …

Directed evolution has emerged as a powerful strategy to engineer various properties of
proteins. Traditional methods to construct libraries such as error-prone PCR and DNA …

As the number of elucidated protein structures is rapidly increasing, the growing data call for
methods to efficiently exploit the structural information for biological and pharmaceutical …

Computationally identifying new targets for existing drugs has drawn much attention in drug
repurposing due to its advantages over de novo drugs, including low risk, low costs, and …

Members of the AP2/ERF transcription factor family play critical roles in plant development,
biosynthesis of key metabolites, and stress response. A detailed study was performed to …

Ferroptosis is an iron-dependent form of cell death driven by oxidation of polyunsaturated
fatty acid (PUFA) phospholipids. Large-scale genetic screens have uncovered a specialized …

Allostery, which is one of the most direct and efficient methods to fine-tune protein functions,
has gained increasing recognition in drug discovery. However, there are several challenges …

Frizzleds (Fzd) are the primary receptors for Wnt morphogens, which are essential
regulators of stem cell biology, yet the structural basis of Wnt signaling through Fzd remains …

Allosteric modulators bound to structurally diverse allosteric sites can achieve better
pharmacological advantages than orthosteric ligands. The discovery of allosteric …

Molecular docking and molecular dynamics (MD) are powerful tools used to investigate
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …