Water is a key actor of various processes of nature and, therefore, molecular engineering
has to take the structural and energetic consequences of hydration into account. While the …

Developing a ligand with high affinity for a specific protein target is essential for drug design,
and water molecules are well known to play a key role in protein–drug recognition …

A critical step in structure-based drug discovery is predicting whether and how a candidate
molecule binds to a model of a therapeutic target. However, substantial protein side chain …

Here, we have elucidated the substrate recognition mechanism by a prokaryotic
H+/oligopeptide cotransporter, YdgR, using isothermal titration calorimetry. Under acidic …

Water desolvation is one of the key components of the free energy of binding of small
molecules to their receptors. Thus, understanding the energetic balance of solvation and …

In Alzheimer's disease (AD), neuroinflammation is detrimental in causing
neurodegeneration. In the central nervous system, inhibitor of nuclear factor kappa B kinase …