20.500.12556/DKUM-88180 Self-organization of enzyme-catalyzed reactions studied by the maximum entropy production principle The self-organization of open reaction systems is closely related to specific mechanisms that allow the export of internally generated entropy from systems to their environment. According to the second law of thermodynamics, systems with effective entropy export to the environment are better internally organized. Therefore, they are in thermodynamic states with low entropy. In this context, we study how self-organization in enzymatic reactions depends on their kinetic reaction mechanisms. Enzymatic reactions in an open system are considered to operate in a non-equilibrium steady state, which is achieved by satisfying the principle of maximum entropy production (MEPP). The latter is a general theoretical framework for our theoretical analysis. Detailed theoretical studies and comparisons of the linear irreversible kinetic schemes of an enzyme reaction in two and three states are performed. In both cases, in the optimal and statistically most probable thermodynamic steady state, a diffusion-limited flux is predicted by MEPP. Several thermodynamic quantities and enzymatic kinetic parameters, such as the entropy production rate, the Shannon information entropy, reaction stability, sensitivity, and specificity constants, are predicted. Our results show that the optimal enzyme performance may strongly depend on the number of reaction steps when linear reaction mechanisms are considered. Simple reaction mechanisms with a smaller number of intermediate reaction steps could be better organized internally and could allow fast and stable catalysis. These could be features of the evolutionary mechanisms of highly specialized enzymes. enzymes kinetic data analysis steady state self-organization maximum entropy production true true true Angleški jezik Slovenski jezik Članek v reviji 2024-04-11 03:49:29 2024-05-08 14:10:01 2024-05-09 03:18:08 0000-00-00 00:00:00 2023 0 0 21 str. iss. 10 Vol. 24 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 2023-03-31 2023-05-12 2023-05-13 536.75 152729603 10.3390/ijms24108734 1422-0067 RAZ_Dobovisek_Andrej_2023.pdf RAZ_Dobovisek_Andrej_2023.pdf 1 DCACFD4480BE2894159EFF2B0C3B8E19 cd68147c5d72d27f2a68227c017556075c12b5f817912806b565e6a480152b1b 96ed21fe-0d34-11ef-9ef1-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=179119 https://www.mdpi.com/1422-0067/24/10/8734 0 e5ccd7b4-0d34-11ef-9ef1-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=179120 Fakulteta za naravoslovje in matematiko Medicinska fakulteta Pedagoška fakulteta Fakulteta za zdravstvene vede 0 0 0