High-resolution comparative modeling with RosettaCM.
Structure
; 21(10): 1735-42, 2013 Oct 08.
Article
de En
| MEDLINE
| ID: mdl-24035711
ABSTRACT
We describe an improved method for comparative modeling, RosettaCM, which optimizes a physically realistic all-atom energy function over the conformational space defined by homologous structures. Given a set of sequence alignments, RosettaCM assembles topologies by recombining aligned segments in Cartesian space and building unaligned regions de novo in torsion space. The junctions between segments are regularized using a loop closure method combining fragment superposition with gradient-based minimization. The energies of the resulting models are optimized by all-atom refinement, and the most representative low-energy model is selected. The CASP10 experiment suggests that RosettaCM yields models with more accurate side-chain and backbone conformations than other methods when the sequence identity to the templates is greater than â¼15%.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Simulation numérique
/
Logiciel
/
Modèles moléculaires
Type d'étude:
Health_economic_evaluation
Langue:
En
Journal:
Structure
Sujet du journal:
BIOLOGIA MOLECULAR
/
BIOQUIMICA
/
BIOTECNOLOGIA
Année:
2013
Type de document:
Article
Pays d'affiliation:
États-Unis d'Amérique