Disentangling constraints using viability evolution principles in integrative modeling of macromolecular assemblies.
Predicting the structure of large molecular assemblies remains a challenging task in structural biology when using integrative modeling approaches. One of the main issues stems from the treatment of heterogeneous experimental data used to predict the architecture of native complexes. We propose a new method, applied here for the first time to a set of symmetrical complexes, based on evolutionary computation that treats every available experimental input independently, bypassing the need to balance weight components assigned to aggregated fitness functions during optimization.
Laboratory for Biomolecular Modeling, Institute of Bioengineering, School of Life Sciences, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland.|Swiss Institute of Bioinformatics (SIB), Lausanne, CH-1015, Switzerland.
Giorgio
G
Tamò
Laboratory of Intelligent Systems, Institute of Microengineering, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland.
Andrea
A
Maesani
Laboratory for Biomolecular Modeling, Institute of Bioengineering, School of Life Sciences, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland.|Swiss Institute of Bioinformatics (SIB), Lausanne, CH-1015, Switzerland.
Sylvain
S
Träger
Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Oxford, UK.
Matteo T
MT
Degiacomi
Laboratory of Intelligent Systems, Institute of Microengineering, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland. dario.floreano@epfl.ch.
Dario
D
Floreano
Laboratory for Biomolecular Modeling, Institute of Bioengineering, School of Life Sciences, École Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland. matteo.dalperaro@epfl.ch.|Swiss Institute of Bioinformatics (SIB), Lausanne, CH-1015, Switzerland. matteo.dalperaro@epfl.ch.
Matteo
M
Dal Peraro
D019295:Computational Biology / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular
D046911:Macromolecular Substances