Background This paper addresses the prediction of the free energy of binding of a drug
candidate with enzyme InhA associated with Mycobacterium tuberculosis. This problem is …

Background Molecular docking simulation is the Rational Drug Design (RDD) step that
investigates the affinity between protein receptors and ligands. Typically, molecular docking …

Background Protein/receptor explicit flexibility has recently become an important feature of
molecular docking simulations. Taking the flexibility into account brings the docking …

Sulfolobus solfataricus β-glycosidase (SS-βGly) belongs to Glycosyl Hydrolase family1
(GH1) with broad substrate specificity. SS-βGly catalyzes both hydrolysis and …

Background In silico molecular docking is an essential step in modern drug discovery when
driven by a well defined macromolecular target. Hence, the process is called structure …

Abstract Knowledge discovery in databases has become an integral part of practically every
aspect of bioinformatics research, which usually produces, and has to process, very large …

Among different alternatives to consider the receptor flexibility in molecular docking
experiments we opt to execute a series of docking using receptor snapshots generated by …

Profilin is one of the actin‐binding proteins that regulate dynamics of actin polymerization. It
plays a key role in cell motility and invasion. It also interacts with several other proteins …

A careful analysis of flexible-receptor molecular docking results, particularly those related to
details of receptor-ligand interactions, is essential to improve the process of docking and the …

Abstract Iron-sulfur (Fe-S) clusters are one of the earliest known metal complexes in
biological molecules. Suf system is one of the Fe-S biogenesis pathways. SufA belongs to …