By forming extended hydrogen-bond networks, the contribution of hydroxyl groups to affinity
can reach several orders of magnitude. However, because of the high directionality of their …

Glycoside hydrolases, the enzymes responsible for hydrolysis of the glycosidic bond in di-,
oligo-and polysaccharides, and glycoconjugates, are ubiquitous in Nature and fundamental …

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 …

In the present study we examine the enthalpy of binding of 2-methoxy-3-isobutylpyrazine
(IBMP) to the mouse major urinary protein (MUP), using a combination of isothermal titration …

The use of ligand binding thermodynamics has been proposed as a potential success factor
to accelerate drug discovery. However, despite the intuitive appeal of optimizing binding …

Biological processes depend on specific recognition between molecules with carefully tuned
affinities. Because of the complexity of the problem, binding affinities cannot reliably be …

The inhibition of glycoside hydrolases, through transition-state mimicry, is important both as
a probe of enzyme mechanism and in the continuing quest for new drugs, notably in the …

Recently, a gene cluster involving a phosphorylase specific for lacto-N-biose I (LNB; Galβ1–
3GlcNAc) and galacto-N-biose (GNB; Galβ1–3GalNAc) has been found in Bifidobacterium …

In this work, we developed a computational protocol that employs multiple molecular
docking experiments, followed by pose clustering, molecular dynamic simulations (10 ns) …

Protein–ligand interactions are of fundamental importance in a great many biological
processes. However, despite enormous advances in the speed and accuracy of the three …