| Autor: |
Kordonskaya, Yu. V., Garipov, I. F., Timofeev, V. I., Marchenkova, M. A., Dyakova, Yu. A., Pisarevsky, Yu. V., Kovalchuk, M. V. |
| Zdroj: |
Nanobiotechnology Reports; April 2024, Vol. 19 Issue: 2 p179-182, 4p |
| Abstrakt: |
Abstract: The effect of the simulation box size on the stability of lysozyme dimers and hexamers formed in its solution before crystallization is studied by molecular dynamics. The behavior of these oligomers in boxes of different sizes is simulated, and their stability is assessed. It is shown that increasing the simulation box does not lead to refinement of the simulation results. The dimer stability weakly depends on the box sizes, while hexamers dissociated in all boxes considered, which is consistent with small-angle scattering data. The minimum distance between the protein and the box edge, at which the results of modeling oligomer behavior in crystallization solutions are reliable, is determined (1 nm). |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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