▪ Abstract Is it by design or by default that water molecules are observed at the interfaces of
some protein-DNA complexes? Both experimental and theoretical studies on the …

Malaria is one of the major diseases in the world. Due to the rapid spread of parasite
resistance to available antimalarial drugs there is an urgent need for new antimalarials with …

The presence of water molecules plays an important role in the accuracy of ligand− protein
docking predictions. Comprehensive docking simulations have been performed on a large …

Importance of the field: Water molecules often appear around ligands in protein crystal
structures. Reliable prediction of the effects of water on ligand binding remains a challenge …

Abstract 3dSS is a web-based interactive computing server, primarily designed to aid
researchers, to superpose two or several 3D protein structures. In addition, the server can be …

The accuracy of ligand− protein docking may be affected by the presence of water
molecules on the surface of the protein. Cross-docking simulations have been performed on …

In this work, we elucidated the interactions between Myceliophthora thermophila laccase
and deep eutectic solvent (DES) by crystallographic and kinetics analyses. Four types of …

The aspartic protease β-secretase (BACE) cleaves the amyloid precursor protein into a 42
residue β-peptide, which is the principal biochemical marker of Alzheimer's disease. Multiple …

BACE-1 is the β-secretase responsible for the initial amyloidogenesis in Alzheimer's
disease, catalyzing hydrolytic cleavage of substrate in a pH-sensitive manner. The catalytic …

Protein kinases are essential signaling molecules with a characteristic bilobal shape that
has been studied for over 15 years. Despite the number of crystal structures available, little …