Available on ORBi since
09 October 2019
Article (Scientific journals)
Molecular Model for the Self Assembly of the cyclic Lipodepsipeptide Pseudodesmin A
Crowet, Jean-Marc; Sinnaeve, Davy; Feher, Krisztina et al.
2019In Journal of Physical Chemistry B, 123, p. 8916-8922
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Keywords :
molecular dynamics; self assembly
Abstract :
[en] Self-assembly of peptides into supramolecular structures represents an active field of research with potential applications ranging from material science to medicine. Their study typically involves the application of a large toolbox of spectroscopic and imaging techniques. However, quite often the structural aspects remain underexposed. Besides, molecular modeling of the self-assembly process is usually difficult to handle since a vast conformational space has to be sampled. Here, we have used an approach that combines short molecular dynamics simulations for peptide dimerization and NMR restraints to build a model of the supramolecular structure from the dimeric units. Experimental NMR data notably provide crucial information about the conformation of the monomeric units, the supramolecular assembly dimensions and the orientation of the individual peptides within the assembly. This in silico/in vitro mixed approach enables us to define accurate atomistic models of supramolecular structures of the bacterial cyclic lipodepsipeptide Pseudodesmin A.
Disciplines :
Biochemistry, biophysics & molecular biology
Author, co-author :
Crowet, Jean-Marc 
Sinnaeve, Davy
Feher, Krisztina
Laurin, Yoann ;  Université de Liège - ULiège > Département GxABT > Microbial, food and biobased technologies
Deleu, Magali  ;  Université de Liège - ULiège > Département GxABT > Chimie des agro-biosystèmes
Martins, José
Lins, Laurence  ;  Université de Liège - ULiège > Département GxABT > Chimie des agro-biosystèmes
Language :
Title :
Molecular Model for the Self Assembly of the cyclic Lipodepsipeptide Pseudodesmin A
Publication date :
Journal title :
Journal of Physical Chemistry B
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
Pages :
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique


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