Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

Small-molecule drug discovery involves the optimization of various physicochemical
properties of a ligand, particularly its binding affinity for its target receptor (or receptors). In …

Allosteric regulation is used as a very efficient mechanism to control protein activity in most
biological processes, including signal transduction, metabolism, catalysis and gene …

Isothermal titration calorimetry is able to provide accurate information on the thermodynamic
contributions of enthalpy and entropy changes to free energies of binding. The …

Understanding the driving forces underlying molecular recognition is of fundamental
importance in chemistry and biology. The challenge is to unravel the binding …

Proteins are dynamic entities, and they possess an inherent flexibility that allows them to
function through molecular interactions within the cell, among cells and even between …

Rational drug design is predicated on knowledge of the three-dimensional structure of the
protein− ligand complex and the thermodynamics of ligand binding. Despite the …

The design of small and high‐affinity lectin inhibitors remains a major challenge because
the natural ligand binding sites of lectin are often shallow and have polar character. Herein …

The advent of high-performance computing has increased the role of computer application
as a tool for in silico experiments in all research areas, including drug discovery. This …

Biologically relevant macromolecules, such as proteins, do not operate as static, isolated
entities. On the contrary, they are involved in numerous interactions with other species, such …