Counterions are vital for the structure and function of biomolecules. However, the behavior
of counterions remains elusive due to the difficulty in characterizing mobile ions. Here, we …

Abstract Knowledge of hydration and the role of solvent in protein–ligand (PL) binding is
essential for rational drug design. In this direction, a complete description of PL binding …

Increasing application of computational approaches in these last decades has deeply
modified the process of discovery and commercialization of new therapeutic entities. This is …

This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …

Understanding molecular interactions and dynamics of proteins and DNA in a cell-like
crowded environment is crucial for predicting their functions within the cell. Noncanonical G …

Ionic interactions are crucial to biological functions of DNA, RNA, and proteins. Experimental
research on how ions behave around biological macromolecules has lagged behind …

Divalent cations are often required to fold RNA, which is a highly charged polyanion.
Condensation of ions, such as Mg2+ or Ca2+, in the vicinity of RNA renormalizes the …

Counterions are important constituents for the structure and function of nucleic acids. Using
7 Li and 133 Cs nuclear magnetic resonance (NMR) spectroscopy, we investigated how …

We have used near linear-scaling density functional theory (LS-DFT) methods including
dispersion, for the first time, to study the interaction of two isomers, equatorial (Eq) and axial …

Over the past two decades, interests in DNA and RNA as drug targets have been growing
rapidly. Following the trends observed with protein drug targets, computational approaches …