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 […]

Read More…

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 […]

Read More…

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 […]

Read More…


Jul 18
Read more