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1

Recent Results on Computational Molecular Modeling of The Origins of Life

Mayen Juan Francisco Carrascoza, Błażewicz Jacek

Foundations of Computing and Decision Sciences

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2020

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Vol. 45, No. 1

35--46

EN

In the last decade of research in the origins of life, there has been an increase in the interest on theoretical molecular modeling methods aimed to improve the accuracy and speed of the algorithms that solve the molecular mechanics and chemical reactions of the matter. Research on the scenarios of prebiotic chemistry has also advanced. The presented work attempts to discuss the latest computational techniques and trends implemented so far. Although it is difficult to cover the full extent of the current publications, we tried to orient the reader into the modern tendencies and challenges faced by those who are in the origins of life field.

2

Quantum Dynamics for Ion Channel Transport, Poisson-Schrödinger Modell

Krzemiński S., Przybylski P.

Przegląd Elektrotechniczny

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2013

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R. 89, nr 6

263--265

EN

This paper deals with the mathematical model of the ion permeation in potassium channels of biomembrane. Based on the Hamiltons, variational principle was led out to the set of compiling equations describing quantum dynamics of the potassium ion transport; Poisson-Schrodinger equation for electric potential ϕ(r, t), and Schrodinger equation for wave function ψ(r, t). Received the set of equations was formulated in the form of two variational identities. A numerical algorithm of the solution, was proposed, based on the meshles Galerkin approximation.

PL

W pracy przedstawiono model matematyczny przepływu jonow sodu, potasu w kanałach biomembrany komórki żywej. Podano kryterium funkcji działania Lagrange’a dla kompatybilnosci kwantowego opisu układu. W oparciu o zasadę najmniejszego działania Hamiltona, wyprowadzono sprzężony układ równan opisujący dynamikę transportu jonów; równanie Poissona dla potencjału elektrycznego ϕ(r, t) oraz równanie Shrodingera dla funkcji falowej ψ(r, t). Otrzymany układ równań sformułowano w postaci dwóch tożsamości wariacyjnych Galerkina. Zaproponowano algorytm numeryczny rozwiązania otrzymanych równań oparty o metodę bez siatkowej aproksymacji Galerkina.

3

Influence of Rotational - Vibrational Coupling on Shape of Rovibrational Bands

Dudziec P., Konarski J.

Polish Journal of Chemistry

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2008

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Vol. 82, nr 4

751-757

EN

The integrated absorption coefficient of rovibrational bands is calculated for three different cases, namely for separated rotational and vibrational motions, for the non-rigid model which takes into account the coupling between above mentioned motions using the Kratzer-Fues potential and the soft body model, for which only rovibrational states exist. It is shown that the shape of P and R bands for higher rotational quantum numbers depends on the applied model of rotational - vibrational transitions.

4

Contributions of George J. Papadopoulos

Devreese J. T.

Materials Science Poland

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2005

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Vol. 23, No. 4

851--859

EN

I review some of the scientific work of George Papadopoulos. The main emphasis is on his works on path integrals and their applications. The review is closed by an excursus on polaron physics, where the path-integral approach has been proven to be the method of excellence.