Colloidal material design necessitates a collection of computer approaches ranging from
quantum chemistry to molecular dynamics and continuum modeling. Machine learning (ML) …

Introduction The size and complexity of virtual screening libraries in drug discovery have
skyrocketed in recent years, reaching up to multiple billions of accessible compounds …

Protein folding is a fascinating, not fully understood phenomenon in biology. Molecular
dynamics (MD) simulations are an invaluable tool to study conformational changes in …

Enzyme-based hybrid nanoflowers, a green biocatalyst technology employing metal ions as
the main driving force of enzyme immobilization without participating in the catalytic reaction …

In this study, microfibrillated cellulose-reinforced geopolymer organic/inorganic hybrid
materials, were prepared via a simple green mechanochemical method. The interaction …

In this study, we systematically compared the differences in the interactions of β-
lactoglobulin (LG) with three mono-caffeoylquinic acids (MCQAs: 3-CQA, 4-CQA, and 5 …

Proteins are polyelectrolytes with acidic and basic amino acids Asp, Glu, Arg, Lys, and His,
making up≈ 25% of the residues. The protonation state of residues, cofactors, and ligands …

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 …

Hydration thermodynamics play a fundamental role in fields ranging from the
pharmaceutical industry to environmental research. Numerous methods exist to predict …

The concept that a fluid has a position-dependent free energy density appears in the
literature but has not been fully developed or accepted. We set this concept on an …