Molecular docking methodology explores the behavior of small molecules in the binding site
of a target protein. As more protein structures are determined experimentally using X-ray …

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 …

Abstract The ClusPro server (https://cluspro. org) is a widely used tool for protein–protein
docking. The server provides a simple home page for basic use, requiring only two files in …

The heavily used protein–protein docking server ClusPro performs three computational
steps as follows:(1) rigid body docking,(2) RMSD based clustering of the 1000 lowest energy …

The protein docking server ClusPro has been participating in critical assessment of
prediction of interactions (CAPRI) since its introduction in 2004. This article evaluates the …

The development of fast Fourier transform (FFT) algorithms enabled the sampling of billions
of complex conformations and thus revolutionized protein-protein docking. FFT-based …

Background Reliable prediction of antibody, or B-cell, epitopes remains challenging yet
highly desirable for the design of vaccines and immunodiagnostics. A correlation between …

The protein-protein docking problem is one of the focal points of activity in computational
biophysics and structural biology. The three-dimensional structure of a protein-protein …

The development of scoring functions is of great importance to protein docking. Here we
present a new scoring function for the initial stage of unbound docking. It combines our …

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