Computational aided drug design (CADD) is presently a key component in the process of
drug discovery and development as it offers great promise to drastically reduce cost and …

Stochastic search is often the only viable option to address complex optimization problems.
Recently, evolutionary algorithms have been shown to handle challenging continuous …

Molecular docking has become an increasingly important tool for structural biochemistry and
drug discovery. In this review, we present a brief introduction of the main available molecular …

The objective of protein docking is to achieve a relative orientation and an optimized
conformation between two proteins that results in a stable structure with the minimized …

Protein-protein docking methods aim to compute the correct bound form of two or more
proteins. One of the major challenges for docking methods is to accurately discriminate …

It is estimated that allergies afflict up to 40% of the world's population. A primary mediator for
allergies is the aggregation of antigens and IgE antibodies bound to cell-surface receptors …

One of the major challenges for protein–protein docking methods is to accurately
discriminate nativelike structures. The protein docking community agrees on the existence of …

Predicting the structure of protein assemblies is fundamental to our ability to understand the
molecular basis of biological function. The basic protein-protein docking problem involving …

Predicting the three-dimensional native structures of protein dimers, a problem known as
protein–protein docking, is key to understanding molecular interactions. Docking is a …

The analysis of complex mixtures in mass spectrometry (MS) is often complicated by the
presence of isomers exhibiting the same mass-to-charge ratios. Tandem MS can simplify …