The docking field has come of age. The time is ripe to present the principles of docking,
reviewing the current state of the field. Two reasons are largely responsible for the maturity …

Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …

Recent experimental results suggest that the native fold, or topology, plays a primary role in
determining the structure of the transition state ensemble, at least for small, fast-folding …

Glycosylation is one of the most common posttranslational modifications to occur in protein
biosynthesis, yet its effect on the thermodynamics and kinetics of proteins is poorly …

The binding of small molecule ligands to large protein targets is central to numerous
biological processes. The accurate prediction of the binding modes between the ligand and …

MOTIVATION: New software has been designed to assist the molecular biologist in
understanding the structural consequences of modifying a ligand and/or protein. RESULTS …

Computer-based methods for predicting the structure of ligand–protein complexes or
docking algorithms have application in both drug design and the elucidation of biochemical …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

The experimental characterization and computational prediction of protein structures has
become increasingly rapid and precise. However, the analysis of protein structures often …