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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RNA or DNA – is that really the right question?

I invite you to listen to the podcast of RDC radio broadcast “From another planet” hosted by Dr. Łukasz Badowski, in which we talked about the conclusions of our article on the possible common origins of RNA and DNA, which was recently published by Nature in collaboration with Rafał Szabla and Mikołaj Janicki and the […]

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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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