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1

Perspectives in the development of molecular modelling techniques and their applications in biotechnology

100%
Sokalski W. A.
Biotechnologia
|
2000
|
issue 1
49-55
EN
Current trends in the development of new molecular modelling techniques with potential applications in biotechnology will be presented, with a particular emphasis on the contribution of Polish research groups. Recent progress in direct methods, linearly scaling techniques, density functional theory, quantum dynamics, etc. opens the possibility of nonempirical modelling of intermolecular interactions and chemical reactions involving large molecular systems of practical importance for biotechnology.
2

Biophysical studies of membranes and proteins using the molecular dynamics simulation method

51%
Pasenkiewicz-Gierula M., Jezierski G., Murzyn K., Rog T., Czaplewski C., Ciarkowski J.
Biotechnologia
|
2000
|
issue 2
83-97
EN
The main structural element of biological membranes is a liquid-crystalline lipid bilayer. Other constituents i.e. proteins, sterols and carbohydrates, either intercalate into or loosely attach to the bilayer. Many properties common to the membranes can be explored by studying lipid bilayers. In this paper, the molecular dynamics simulation method was applied to study membranes at various levels of compositional complexity. Whenever it was possible, results of the simulations were compared with published experimental data. The reactive site loop of a1-antitrypsin is held in a tightly constrained conformation by a salt bridge between Glu342 and Lys290. Guanidinium ions induce a1-antitrypsin polymerisation by disrupting this salt bridge. The mechanism of this process, proposed on the basis of experimental studies, was confirmed and further explained by molecular modelling methods.
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