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Polscy badacze chemii porfiryn. 2. Od połowy XX wieku do czasów współczesnych

Wojaczyński Jacek

Wiadomości Chemiczne

2021

[Z] 75, 5-6

553--592

The introduction of practical methods of synthesis of porphyrins by Adler and Lindsey led to the development of applications of these compounds in various fields, including catalysis and photodynamic therapy (PDT). The second part of the presentation of Polish porphyrin chemists has a form of overview of scientific groups working in the universities and other academic institutions in the cities of Krakow, Katowice, Wrocław, Opole, Poznań, Łódź, Warszawa, Siedlce, Lublin, Białystok, Gdańsk and Sopot.

From experimental, structural probability distributions to the theoretical causality analysis of molecular changes

Daniluk P., Dziubiński M., Lesyng B., Hallay-Suszek M., Rakowski F., Walewski Ł.

Computer Assisted Methods in Engineering and Science

2012

Vol. 19, no. 3

257-276

A brief overview of causality analysis (CA) methods applied to MD simulations data for model biomolecular systems is presented. A CausalMD application for postprocessing of MD data was designed and implemented. MD simulations of two model systems, porphycene (ab initio MD) and HIV-1 protease (coarse-grained MD) were carried out and analyzed. Granger’s causality methodology based on a Multivariate Autoregressive (MVAR) formalism, followed by the Directed Transfer Function (DTF) analysis was applied. A novel approach based on the descriptors of local structure was also presented and prelim- inary results were reported. Casuality analyses are required for a better understanding of biomolecular functioning mechanisms. In particular, such analyses can link physics-based structural dynamics with functions inferred from molecular evolution processes. Current limitations and future developments of the presented methodologies are indicated.