This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …

The goal of this article is to give an overview of numerical problems encountered when
determining the electronic structure of materials and the rich variety of techniques used to …

The interplay between aromatic stacking and hydrogen bonding in nucleobases has been
investigated via high-level quantum chemical calculations. The experimentally observed …

We compare the performance of four recently developed DFT methods (MPW1B95,
MPWB1K, PW6B95, and PWB6K) and two previous, generally successful DFT methods …

Base‐stacking energies in ten unique B‐DNA base‐pair steps and some other
arrangements were evaluated by the second‐order Møller–Plesset (MP2) method, complete …

Aromatic− aromatic interactions between phenylalanine side chains in peptides have been
probed by the structure determination in crystals of three peptides: Boc-Val-Ala-Phe-Aib-Val …

We present new findings in our drug discovery effort to develop an anticomplement
therapeutic. We have designed several active analogues of compstatin by altering its amino …

Cys-loop receptors are pentameric ligand-gated ion channels (pLGICs) that mediate fast
synaptic transmission. Here functional pentameric assembly of truncated fragments …

The structural preorganization of isosequential ssDNA and ssRNA hexamers d/r (GAAAAC)
1 [J. Am. Chem. Soc. 2003, 125, 9948] have been investigated by NMR and molecular …

MP2/6-31G∗(0.25) gas-phase potential energy surfaces of stacked dimers between the four
aromatic amino acids and the natural (DNA or RNA) nucleobases were considered as a …