title: More than a look into a crystal ball: protein structure elucidation guided by molecular dynamics simulations.
abstract: The 'form follows function' principle implies that a structural determination of protein structures is indispensable to understand proteins in their biological roles. However, experimental methods still show shortcomings in the description of the dynamic properties of proteins. Therefore, molecular dynamics (MD) simulations represent an essential tool for structural biology to investigate proteins as flexible and dynamic entities. Here, we will give an overview on the impact of MD simulations on structural investigations, including studies that aim at a prediction of protein-folding pathways, protein-assembly processes and the sampling of conformational space by computational means.
authors.affiliation: Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany. Electronic address: m.bermudez@fu-berlin.de.
authors.forename: Marcel
authors.initials: M
authors.lastname: Bermudez
authors.affiliation: Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany.
authors.forename: Jeremie
authors.initials: J
authors.lastname: Mortier
authors.affiliation: Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany.
authors.forename: Christin
authors.initials: C
authors.lastname: Rakers
authors.affiliation: Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany.
authors.forename: Dominique
authors.initials: D
authors.lastname: Sydow
authors.affiliation: Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, 14195 Berlin, Germany.
authors.forename: Gerhard
authors.initials: G
authors.lastname: Wolber
mesh_terms: D006801:Humans; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D011506:Proteins