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Biomolecular Modelling

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  • In this Masters thesis computational modelling techniques were employed to investigate iron-free apo-Lactoferrin (apo-Lf) structural conformation changes in the presence of variant temperature and pH. These conditions represent the environment most milk protein goes through in food processing and the production of food products.

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  • The thesis is structured as follows: In Chapter 1, the scientific literature is summarized within the scope of this study. Chapter 2 provides a comprehensive overview of the principles of the applied computational approaches in this study. Chapter 3 identifies the important residues of the LsIA/α7 nAChR complex that affect the interactions between the toxin and the membrane protein due to C-terminal carboxylation of LsIA. The effects of C-terminal modification of LsIA on interactions with α3β2 nAChR, involved in cardiovascular diseases, were also investigated in Chapter 4.

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  • Laboratory for Lipoprotein Chemistry and 4Flanders Interuniversity Institute for Biotechnology, Department of Medical Protein Research, Faculty of Medicine, Department of Biochemistry, Ghent University, Belgium; 2Laboratory of Biomolecular Dynamics, Katholieke Universiteit Leuven, Belgium; 3Ecole Normale Supe´rieure, Paris, France Penetratin is a 16-amino-acid peptide, derived from the homeodomain of antennapedia, a Drosophila transcription factor, which can be used as a vector for the intracellular delivery of peptides or oligonucleotides....

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  • With the amount of genetic information available, a lot of attention has focused on systems biology, in particular biomolecular interactions. Con-sidering the huge number of such interactions, and their often weak and transient nature, conventional experimental methods such as X-ray crystal-lography and NMR spectroscopy are not sufficient to gain structural insight into these. A wealth of biochemical and⁄or biophysical data can, however, readily be obtained for biomolecular complexes.

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