Molecular dynamics simulations to study pathogenic mutations in proteins

Valentina Mirabelli, Rocco Caliandro, Giovanni Nico, Giovanni Luca Tiscia, Giovanni Favuzzi, Elvira Grandone.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish
Title of host publication20th IMEKO TC4 Symposium on Measurements of Electrical Quantities: Research on Electrical and Electronic Measurement for the Economic Upturn, Together with 18th TC4 International Workshop on ADC and DCA Modeling and Testing, IWADC 2014
PublisherIMEKO-International Measurement Federation Secretariat
Pages299-304
Number of pages6
ISBN (Print)9789299007327
Publication statusPublished - 2014
Event20th IMEKO TC4 Symposium on Measurements of Electrical Quantities: Research on Electrical and Electronic Measurement for the Economic Upturn, Together with 18th TC4 International Workshop on ADC and DCA Modeling and Testing, IWADC 2014 - Benevento, Italy
Duration: Sep 15 2014Sep 17 2014

Other

Other20th IMEKO TC4 Symposium on Measurements of Electrical Quantities: Research on Electrical and Electronic Measurement for the Economic Upturn, Together with 18th TC4 International Workshop on ADC and DCA Modeling and Testing, IWADC 2014
CountryItaly
CityBenevento
Period9/15/149/17/14

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Modelling and Simulation
  • Instrumentation

Fingerprint Dive into the research topics of 'Molecular dynamics simulations to study pathogenic mutations in proteins'. Together they form a unique fingerprint.

  • Cite this

    Mirabelli, V., Caliandro, R., Nico, G., Tiscia, G. L., Favuzzi, G., & Grandone., E. (2014). Molecular dynamics simulations to study pathogenic mutations in proteins. In 20th IMEKO TC4 Symposium on Measurements of Electrical Quantities: Research on Electrical and Electronic Measurement for the Economic Upturn, Together with 18th TC4 International Workshop on ADC and DCA Modeling and Testing, IWADC 2014 (pp. 299-304). IMEKO-International Measurement Federation Secretariat.