Highlights with ‘pharma’

Multi-scale Modeling of Chemistry in Water

Accurate modeling of chemical reactions in realistic aqueous environments calls for an efficient multi-scale quantum mechanical/molecular mechanical (QM/MM) approach. However, since solvent molecules diffuse in and out of the region of interest, new adaptive approaches...

Why cooked lobsters turn red

Various newspapers and magazines in The Netherlands have reported about the recent paper ( J. Am. Chem. Soc., 127, 1438 (2005)) by a group at the University of Leiden. The team in Leiden, by a...

Modeling Ditopic ion-pair receptors with ADF and QUILD

While nucleobase quartets are known today for all natural nucleobases and combinations of these, no reports of anion-binding properties of natural nucleobase quartets are known. In a recent communication, Tushar van der Wijst, CĂ©lia Fonseca...

Modeling the hydrogen bonds, pi-stacking and solvent effects in DNA

In a recent paper in ChemComm, researchers in Spain and the Netherlands have used a combination of ADF features to unravel the factors behind the fidelity in chemical, template-assisted primer extension. The analyses therein, based...

Hydrogen bonds in guanine quartets: cooperative effects

The cooperative reinforcement between hydrogen bonds in Guanine quartets (G4) are not caused by resonance-assisted hydrogen bonding (RAHB). Extensive energy decomposition and Kohn-Sham MO and analyses by Fonseca Guerra (VU Amsterdam) et al. reveal that...