The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …

Marine drugs have long been used and exhibit unique advantages in clinical practices.
Among the marine drugs that have been approved by the Food and Drug Administration …

Crystallography supplies unparalleled detail on structural information critical for mechanistic
analyses; however, it is restricted to describing low energy conformations of …

Abstract The Fast Fourier Transform (FFT) correlation approach to protein–protein docking
can evaluate the energies of billions of docked conformations on a grid if the energy is …

Structural details of protein–protein interactions are invaluable for understanding and
deciphering biological mechanisms. Computational docking methods aim to predict the …

Here, we present FireDock, an efficient method for the refinement and rescoring of rigid‐
body docking solutions. The refinement process consists of two main steps:(1) …

Familial Mediterranean fever (FMF) is a recessively inherited autoinflammatory disorder with
high carrier frequencies in the Middle East. Pyrin, the protein mutated in FMF, regulates …

Modeling intermolecular interactions of complex non‐covalent structures is important in
many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and …

Protein–protein docking requires fast and effective methods to quickly discriminate correct
from incorrect predictions generated by initial‐stage docking. We have developed and …