We review insights from computational studies of affinities of ligands binding to proteins. The
power of structural biology is in translating knowledge of protein structures into insights …

Enzyme catalysis is an inherently dynamic process. Binding and release of ligands is often
accompanied by conformational changes, both subtle and dramatic (reviewed more …

While protein conformational heterogeneity plays an important role in many aspects of
biological function, including ligand binding, its impact has been difficult to quantify …

Introduction to Proteins provides a comprehensive and state-of-the-art introduction to the
structure, function, and motion of proteins for students, faculty, and researchers at all levels …

Structure-based drug discovery has played an important role in medicinal chemistry, 1
beginning nearly when the first X-ray crystal structure of the myoglobin and hemoglobin …

Enzymes catalyse numerous reactions in nature, often causing spectacular accelerations in
the catalysis rate. One aspect of understanding how enzymes achieve these feats is to …

Understanding protein interactions has broad implications for the mechanism of recognition,
protein design, and assigning putative functions to uncharacterized proteins. Studying …

A major problem in structure-based virtual screening applications is the appropriate
selection of a single or even multiple protein structures to be used in the virtual screening …

Protein structural biology came a long way since the determination of the first three-
dimensional structure of myoglobin about six decades ago. Across this period, X-ray …

Motivation: A number of studies of individual proteins have shown that post-translational
modifications (PTMs) are associated with structural rearrangements of their target proteins …