Molecular dynamics simulations to study pathogenic mutations in proteins |
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| Valentina Mirabelli, Rocco Caliandro, Giovanni Nico, Giovanni Luca Tiscia, Giovanni Favuzzi, Elvira Grandone |
- Abstract:
- Here we present an example of application of molecular dynamics simulations, i.e. the study of pathogenic mutations in a protein, the FXI factor, that causes defects in blood coagulation. Starting from the measurement of the crystal structure of the protein, molecular dynamics simulations allow us to study changes in flexibility and movements of the mutated protein compared to the native form of the protein, and thus help to understand the molecular basis of disease. Molecular dynamics data have been extensively generated by using grid computing. This large amount of data has been analyzed by algorithms which capture structural features. In particular, the variations in the atomic distances between amino acids and in their exposure to the solvent , the formation or breaking of hydrogen bonds, and the distributions of the backbone dihedral angles, were calculated. Thus insights into the molecular basis of pathogenesis for each mutation found in population were obtained.
- Keywords:
- Crystallography, Molecular Dynamics, Coagulation Factor XI, Pathogenic mutants, Protein flexibility
- Download:
- IMEKO-TC4-2014-302.pdf
- DOI:
- -
- Event details
- IMEKO TC:
- TC4
- Event name:
- TC4 Symposium 2014
- Title:
20th IMEKO TC4 Symposium on Measurements of Electrical Quantities (together with 18th TC4 International Workshop on ADC and DCA Modeling and Testing, IWADC)
"Research on Electrical and Electronic Measurement for the Economic Upturn"- Place:
- Benevento, ITALY
- Time:
- 15 September 2014 - 17 September 2014