INVESTIGADORES
ENRIZ Ricardo Daniel
capítulos de libros
Título:
Molecular Dynamics/Book2
Autor/es:
LUCAS J GUTIERREZ; RICARDO D. ENRIZ; HECTOR H.BALDONI
Libro:
Essential Dynamics on Different Biological Systems: Fis Protein, tvMyb1 Transcriptional Factor and BACE1 Enzyme
Editorial:
intech
Referencias:
Lugar: Rijeka; Año: 2011;
Resumen:
Proteins and enzymes poses a non-covalent 3D structure and therefore their intrinsic
15 flexibility allows the existence of an ensemble of different conformers which are separated
16 by low-energy barriers. These ranges of available conformers for proteins in solution are
17 due to the relative movements among the different domains. Domain motions are important
18 for a variety of protein functions, including catalysis, regulation of activity, transport of
19 metabolites, formation of protein assemblies, and cellular locomotion.
20 Considering the importance of these conformational changes it is obvious that the different
21 techniques to evaluate these behaviours are very important in order to understand the
22 biological effects. In the present chapter we report molecular dynamics (MD) trajectories
23 analyzed by essential dynamics method on three different molecular systems of biological
24 interest: i) DNA-bending protein Fis (Factor for Inversion Stimulation), ii) DNA-tvMyb1
25 (Trichomonas vaginalis transcriptional factor) and iii) the BACE1 (β−site amyloid cleaving
26 enzyme 1). Although the general structural characteristics for the above systems are well
27 known, comparatively little information is available about their flexibility and dynamics.
28 This is in part due to difficulties with obtaining such information experimentally. Thus, our
29 primary interest was the comparison between the unligated and the complexed state,
30 because the corresponding conclusions may reveal motions of functional relevance.