Wilfred F. van Gunsteren

TL;DR: The work on actinoid carbides and nitrides, which have been proposed to be candidates of the next generation of nuclear fuel, and the oxidation of PuO(x), which is important to understand the speciation of actinoids in the environment are mentioned, followed by a brief discussion on the urgent need for a heavier involvement of computational actinoidal chemistry in developing advanced reprocessing protocols of spent nuclear fuel.

TL;DR: It is shown that computer simulation is a tool complementary to experimental methods, which can be used to access atomic details inaccessible to experimental probes, and a list of quality-determining factors is given, which may be useful when interpreting simulation studies appearing in the literature.

TL;DR: In this paper, different schemes for treating the electrostatic interactions in molecular dynamics simulations are investigated: charge-group truncation with or without reaction-field correction, atomic truncation, and Ewald summation.

TL;DR: This new hypothesis suggests that the stereoselectivity is dictated by two interrelated conformational properties of the reactive complex, namely, the conformational preferences of the oxacarbenium pyranose ring, modulating the steric crowding and exposure of the anomeric carbon toward the α or β face.