Abstract Nickel (II), copper (II) and zinc (II) complexes with the same ligands normally display
analogous coordination geometry and binding mode toward DNA. However, although …

Base stacking is a major interaction shaping up and stabilizing nucleic acids. During the last
decades, base stacking has been extensively studied by experimental and theoretical …

We introduce an extended version of oxDNA, a coarse-grained model of deoxyribonucleic
acid (DNA) designed to capture the thermodynamic, structural, and mechanical properties of …

We evaluate the performance of the most widely used wave function, density functional
theory, and semiempirical methods for the description of noncovalent interactions in a set of …

originally designed to reproduce the properties of DNA molecules with average sequences.
The new parametrization introduces sequence-dependent stacking and base-pairing …

RNA-catalyzed RNA replication is widely considered a key step in the emergence of life's
first genetic system. However, RNA replication can be impeded by the extraordinary stability …

We present a new, nucleotide-level model for RNA, oxRNA, based on the coarse-graining
methodology recently developed for the oxDNA model of DNA. The model is designed to …

In this quantum chemical study, we explore hydrogen bonding (H-bonding) and stacking
interactions in different crystalline cellulose allomorphs; namely, cellulose Iβ and cellulose …

Parallel face-to-face arene− arene complexes between benzene and substituted benzenes
have been investigated at the MP2 (full)/6-311G** and M05-2X/6-311G** levels of theory. A …

G-quadruplexes constitute a class of nucleic acid structures defined by stacked guanine
tetrads (or G-tetrads) with guanine bases from neighboring tetrads stacking with one another …