All processes involving molecular systems entail a balance between associated enthalpic
and entropic changes. Molecular dynamics simulations of the end‐points of a process …

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

Peptides are native binders involved in numerous physiological life procedures, such as
cellular signaling, and serve as ready-made regulators of biochemical processes …

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 …

Mass spectrometry is a powerful technique for the structural and functional characterization
of biomolecules. However, it remains challenging to accurately gauge the gas-phase …

Life processes play out in the aqueous milieu. Consequently, water plays a key role in
molecular recognition. Both protein folding and protein–ligand interactions are driven by the …

Advancements in computational techniques have revolutionized structure-based drug
design, substantially improving the efficiency and effectiveness of the drug discovery …

Mass spectrometry is a powerful technique for the structural and functional characterization
of biomolecules. However, it remains challenging to accurately probe the gas-phase …