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Ab initio effective one‐electron potential operators for elimination of electron repulsion integrals

In our recent paper that hit the cover of Journal of Computational Chemistry, a general method for effective one‐electron potentials (EOPs) based elimination of electron repulsion integrals is presented, that is tuned toward the fragment‐based calculation methodologies such as the second generation of the effective fragment potentials (EFP2) method. The EOP technique is applied to […]

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Structure-based design, synthesis, and evaluation of the biological activity of phosphoroorganic small molecule IAP antagonists

One of the strategies employed by anticancer therapies is to put the process of apoptosis back on track by blocking the interaction between inhibitor of apoptosis proteins (IAPs) and caspases. Their activity is modulated by the caspases themselves in a caspase/procaspase proteolytic cascade and by their interaction with IAPs. Caspases can be released from the […]

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Ruthenium-Based Complexes Bearing Quaternary Ammonium Tags as Versatile Catalysts for Olefin Metathesis

Ammonium-tagged catalysts have become a valuable tool for olefin metathesis. These catalysts can be applied to reactions in neat water and allow for easy removal of residual ruthenium from the reaction product. Moreover, over the years we have reported great improvements in the stability and efficiency of ammonium-tagged catalysts immobilized on solid supports. The most […]

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UV-induced hydrogen transfer in DNA base pairs promoted by dark nπ* states

Dark nπ* states were shown to have substantial contribution to the destructive photochemistry of pyrimidine nucleobases. Based on quantum-chemical calculations, we demonstrate that the characteristic hydrogen bonding pattern of the GC base pair could facilitate the formation of a wobble excited-state charge-transfer complex. This entails a barrierless electron-driven proton transfer (EDPT) process which enables damageless […]

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A prebiotically plausible synthesis of pyrimidine β-ribonucleosides involving photoanomerization

We describe a long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides and their phosphate derivatives that involves an extraordinarily efficient photoanomerization of α-2-thioribocytidine. In addition to the canonical nucleosides, our synthesis accesses β-2-thioribouridine, a modified nucleoside found in transfer RNA that enables both faster and more-accurate nucleic acid template-copying chemistry. Source: J. Xu, M. […]

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