Nanolithography Based on the Formation and Manipulation of Nanometer-Size Organic Liquid Menisci

In this work we form and manipulate nanometer-size liquid bridges of nonpolar organic solvents such as octane and 1-octene with a dynamic force microscope. These menisci have been used to confine chemical reactions that gave rise to the fabrication of nanometer-size structures.Peer reviewe

Predicting 19^{19}F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor–protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been challenging due to the high electron density of the fluorine atom. Nonetheless, reliable $^{19}$F chemical‐shift predictions to deduce ligand‐binding modes hold great potential for in silico drug design. Herein, we present a systematic QM/MM study to predict the $^{19}$F NMR chemical shifts of a covalently bound fluorinated inhibitor to the essential oxidoreductase tryparedoxin (Tpx) from African trypanosomes, the causative agent of African sleeping sickness. We include many protein–inhibitor conformations as well as monomeric and dimeric inhibitor–protein complexes, thus rendering it the largest computational study on chemical shifts of $^{19}$F nuclei in a biological context to date. Our predicted shifts agree well with those obtained experimentally and pave the way for future work in this area