The importance of Mg2+ ions for RNA structure and function cannot be overstated. Several
attempts were made to establish a comprehensive Mg2+ binding site classification …

There has been significant interest in developing fast and accurate quantum mechanical
methods for modeling large molecular systems. In this work, by utilizing a machine learning …

Water plays an important role in stabilizing the structure of DNA and mediating its
interactions. Here, the hydration of DNA was analyzed in terms of dinucleotide fragments …

Water is essential in many biological processes, and the hydration structure plays a critical
role in facilitating protein folding, dynamics, and ligand binding. A variety of biophysical …

The B-factor, also known as the atomic displacement parameter, is a fundamental metric in
crystallography for quantifying the positional flexibility of atoms within crystal lattices. In …

Density functional theory (DFT) is currently the most popular method for modeling
noncovalent interactions and thermochemistry. The accurate calculation of noncovalent …

The importance of Mg 2+ ions for RNA structure and function cannot be overstated. Several
attempts were made to establish a comprehensive Mg 2+ binding motif classification …

Non-covalent interactions (NCIs) play an essential role in (bio) chemistry. Wavefunction-
based methods combined with large basis sets are able to accurately describe inter-and …

Abstract The EMDataResource Ligand Model Challenge aimed to assess the reliability and
reproducibility of modeling ligands bound to protein and protein/nucleic-acid complexes in …

The hydrating water molecules play a crucial role in enhancing the structural stability,
protein folding, and competition with the ligand for its occupancy at the binding site. This …