Highlights•Nucleic acid force field development draws from theoretical and empirical data,
with increased reliance on experimental observables.•Nonpolarizable force fields are highly …

We use state-of-the-art computer-aided drug design (CADD) techniques to identify
prospective inhibitors of the main protease enzyme, 3CLpro of the severe acute respiratory …

The structure and properties of DNA depend on the environment, in particular the ion
atmosphere. Here, we investigate how DNA twist-one of the central properties of DNA …

Molecular dynamics (MD) simulations can provide detailed insights into complex molecular
systems, such as DNA, at high resolution in space and time. Using current computer …

We report on the fate of nucleic acids conformation in the gas phase as sampled using
native mass spectrometry coupled to ion mobility spectrometry. On the basis of several …

Threofuranosyl nucleic acid (TNA) is an analogue of DNA with a shift in the internucleotide
linkages from the wild-type 5'-to-3'direction to 3'-to-2.'This alteration leads to higher chemical …

Quantum-mechanical/molecular-mechanical (QM/MM) methods are essential to the study of
metalloproteins, but the relative importance of sampling and degree of QM treatment in …

Recently, the development of computational tools has gained significant interest. This has
made computer-based simulation and the investigation of chemical problems parallel and …

Enzymes have evolved to facilitate challenging reactions at ambient conditions with
specificity seldom matched by other catalysts. Computational modeling provides valuable …

The distribution of cations around nucleic acids is essential for a broad variety of processes
ranging from DNA condensation and RNA folding to the detection of biomolecules in …