Markov lumping hydrocracking and markov catalytic hydrocracking revisited

Title : Markov lumping hydrocracking and markov catalytic hydrocracking revisited

Abstract:

The finite Markov chain originating the Markov-State Model of the conformational dynamics of the K-Ras4B proteins in the catalytic reaction is spelled. The corresponding Markov-Sates-Models are studied according t the experiment described in [H. Zhang et al., Markov State Models and Molecular Dynamics Simulations Reveal
the Conformational Transition of the Intrinsically Disordered Hypervariable Region of K Ras4B to the Ordered Conformation, J. Chem. Inf. Model. 62, 4222 (2022)]:
The study is based on the large-scale conformational changes of the Hypervariable Region from its intrisicaly-disordered state to the ordered state. Crucially, the conformal substates along the transition paths are reviewed in the path description; interactions between the HVR and the catalytic domain are recapitulated to be possible. Two possibilities are studied from the Markov landsscape accessible to the systems as one five-states Markov-State Model and one four-states Markov-State Model. A new two-states Markov-State Model is constructed, according to the qualities of the K-Ras4B dynamics processes; the new analysis of the transition to the final state is newly analytically studied. The Galerkin description's final-state transition's related eigenvalue's time evolution is newly spelled out from the new 2-states Markov State Model. As a result, the new tools needed in the analytical computation of the relative error are ready. The relative error is newly analytically calculated. The experimental data and the characterisation of the lag time in shaping the discretization error are used to write new analytical formulations of the time evolution of the eigenvalue corresponding to the final-state transition. The new analysis is proposed, on the discretization error's features, according to which the discretization error is expected to increase monotonically with increasing lag time. The comparison with the experimental data is exposed.

Audience Takeaway Notes: 

• New analysis of the K-Ras4B dynamics according to the qualities of the new Markov-State Model, to the new analytical calculation of the relative error, and to the new implementation of the definition of the discretisation error due to the lag time.
• A new Markov-State Model is analytically spelled, according to which the K?Ras4B dynamics is analytically described as far as the transition to the final state is concerned?
• The new Markov-state Models is simpler to handle; the new protocols of the analytical calculation of the relative error and those for the that of the discretisation error- according to the lag time- are newly provided with?

Biography:

Orchidea Maria Lecian graduated in Theoretical Physics at Sapienza University of Rome and ICRA- International Center for Relativistic Astrophysics in 2005 ad completed her International Relativistic Astrophysics Phd at Sapienza University and ICRA. She was post-doctoral Fellow at IHES (Bures-sur-Yvette, France), AEI-MPI (Potsdam-Golm, Germany) and Sapienza University of Rome. She has taken part in intensive research prorammes at AEI-MPI (Potsdam-Golm, Germany) and The Fields Institute for Research in Mathematical Sciences (Toronto, Canada). She has been researcher for SAIA- NS'P (The National Scholarship Programme of the Slovak Republic- National S'tipendium Program) as Research grantee and appointed Erasmus Lecturer at Comenius University in Bratislava, Faculty of Mathematics, Physics and Informatics, Department of Theoretical Physics and Physics Education- KTFDF. She has been Assistant Professor at Sapienza University of Rome and is Professor at Sapienza University of Rome. She is was Visiting Professor at Kursk State University, Chair of Algebra, Geometry and Didactics of Mathematics Theory within the Programme Education in Russia for Foreign Nationals of the Ministry of Science and Higher Education of the Russian Federation in 2022-2023. She has contributed in national conferences and international conferences. She is member of several Research Consortia. She is author of research papers, conference papers, review papers, invited papers and two books. She is reviewer and editorial-board member of several international Journals.