On the characterization of energy networks of proteins
Genet. mol. res. (Online)
;
6(4): 799-820, 2007. ilus, tab, graf
Article
in English
| LILACS
| ID: lil-520064
ABSTRACT
The construction of a realistic theoretical model of proteins is determinant for improving the computational simulations of their structural and functional aspects. Modeling proteins as a network of non-covalent connections between the atoms of amino acid residues has shown valuable insights into these macromolecules. The energy-related properties of protein structures are known to be very important in molecular dynamics. However, these same properties have been neglected when the protein structures are modeled as networks of atoms and amino acid residues. A new approach for the construction of protein models based on a network of atoms is presented. This method, based on interatomic interaction, takes into account the energy and geometric aspects of the protein structures that were not employed before, such as atomic occlusion inside the protein, the use of solvation, protein modeling and analysis, and the use of energy potentials to estimate the energies of interatomic non-covalent contacts. As a result, we achieved a more realistic network model of proteins. This model has the virtue of being more robust in face of different unknown variables that usually are arbitrarily estimated. We were able to determine the most connected residues of all the proteins studied, so that we are now in a better condition to study their structural role.
Full text:
Available
Index:
LILACS (Americas)
Main subject:
Thermodynamics
/
Globins
/
Proteins
Type of study:
Prognostic study
Language:
English
Journal:
Genet. mol. res. (Online)
Journal subject:
Molecular Biology
/
Genetics
Year:
2007
Type:
Article
/
Congress and conference
Affiliation country:
Brazil
Institution/Affiliation country:
UFMG/BR
Similar
MEDLINE
...
LILACS
LIS