Proteins and their assemblies are fundamental for living cells to function. Their complex
three-dimensional architecture and its stability are attributed to the combined effect of …

Biomolecular recognition can be stubborn; changes in the structures of associating
molecules, or the environments in which they associate, often yield compensating changes …

The spike protein of SARS-CoV-2 binds to the ACE2 receptor via its receptor-binding
domain (RBD), with the RBD–ACE2 complex presenting an essential molecular target for …

INTRODUCTION Climate extremes create a need to mitigate the effects of drought on
agriculture. The contributions of water to crop yield vary over a growing season but peak …

Deep generative models for structure-based drug design (SBDD), where molecule
generation is conditioned on a 3D protein pocket, have received considerable interest in …

The hydrophobic effect—a rationalization of the insolubility of nonpolar molecules in water—
is centrally important to biomolecular recognition. Despite extensive research devoted to the …

The emergent properties that arise from self-assembly and molecular recognition
phenomena are a direct consequence of non-covalent interactions. Gas-phase …

We use explicit solvent molecular dynamics simulations to estimate free energy, enthalpy,
and entropy changes along the cavity− ligand association coordinate for a set of seven …

Hydrophobic association is often recognized as being driven by favorable entropic
contributions. Here, using explicit solvent molecular dynamics simulations we investigate …

The value of thoroughly understanding the thermodynamics specific to a drug
discovery/design study is well known. Over the past decade, the crucial roles of water …