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Displaying similar documents to “Docking simulations and QM/MM studies between isoniazid prodrug, catalase-peroxidase (KatG) and S315T mutant from mycobacterium tuberculosis.”

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Emilio Silva, Clemens Först, Ju Li, Xi Lin, Ting Zhu, Sidney Yip (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

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Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials...

SV40 assembly in vivo and in vitro.

Oppenheim, Ariella, Ben-Nun-Shaul, O., Mukherjee, S., Abd-El-Latif, M. (2008)

Computational & Mathematical Methods in Medicine

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Mathematical modelling of molecule evolution in protocells

Dariusz Myszor, Krzysztof A. Cyran (2013)

International Journal of Applied Mathematics and Computer Science

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In this article, we analyse the process of the emergence of RNA polynucleotides located in an enclosed environment, at an early stage of the RNA world. Therefore we prepared a mathematical model, composed of a set of differential equations, which simulates the behaviour of an early biological system bounded by a protocell membrane. There is evidence that enclosed environments were available on the primordial Earth. There are also experimental proofs that RNA strands can develop in these...