DIESEL-MP2: a new program to perform large-scale multireference-MP2 computations.

This article presents a new MR-MP2 code (Multi-Reference Møller-Plesset 2nd order) suitable for the computation MR-MP2 energies of extended systems with strong near degeneracy effects (e.g., open shell systems).

YANA - a software tool for analyzing flux modes, gene-expression and enzyme activities.

Background: A number of algorithms for steady state analysis of metabolic networks have been developed over the years. Of these, Elementary Mode Analysis (EMA) has proven especially useful. Despite its low user-friendliness, METATOOL as a reliable high-performance implementation of the algorithm has been the instrument of choice up to now.

On the regioselectivity of the cyclization of enyne-ketenes: a computational investigation and comparison with the Myers-Saito and Schmittel reaction.

The Moore (C(2)-C(7)) cyclization and the alternative C(2)-C(6) cyclization of enyne-ketenes belong to the family of biradical cyclization reactions such as the Bergman reaction of ene-diynes, both the cyclizations of enyne-allenes and enyne-cumulenes. The latter garnered substantial interest due to their antitumor efficacy. The mechanisms of both cyclization modes of enyne-ketenes are still unclear, but as the enyne-ketenes can formally be regarded as heteroanalogues of enyne-allenes, both cyclizations are expected to react via biradical routes.

Which Structural Elements Are Relevant for the Efficacy of Neocarzinostatin?

While the general course of the mode of action of the antitumor agent neocarzinostatin (NCS) is clarified, it is still unclear which structural elements are relevant for the high efficacy of NCS. This question and the role of alternatively possible biradicals are addressed.