title: Progress in studying intrinsically disordered proteins with atomistic simulations.
abstract: Intrinsically disordered proteins are increasingly the focus of biological research since their significance was acknowledged over a decade ago. Due to their importance in biomolecular interactions, they are found to play key roles in many diseases such as cancers and amyloidoses. However, because they lack stable structure they pose a challenge for many experimental methods that are traditionally used to study proteins. Atomistic molecular dynamics simulations can help get around many of the problems faced by such methods provided appropriate timescales are sampled and underlying empirical force fields are applicable. This review presents recent works that highlight the power and potential of atomistic simulations to transform the investigatory pipeline by providing critical insights into the behavior and interactions of intrinsically disordered proteins.
authors: Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, 08003 Barcelona, Spain.
authors: Nathaniel
authors: N
authors: Stanley
authors: Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, 08003 Barcelona, Spain; Joint BSC-IRB-CRG Research Programme in Computational Biology, Barcelona Supercomputing Center - BSC, Jordi Girona 29, 08034 Barcelona, Spain.
authors: Santiago
authors: S
authors: Esteban-Martín
authors: Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, 08003 Barcelona, Spain; Institució Catalana de Recerca i Estudis Avançats, Passeig Lluis Companys 23, 08010 Barcelona, Spain. Electronic address: gianni.defabritiis@upf.edu.
authors: Gianni
authors: G
authors: De Fabritiis
mesh_terms: D006801:Humans; D064267:Intrinsically Disordered Proteins / Q000737:chemistry* / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D066329:Protein Aggregates; D011499:Protein Processing, Post-Translational
chemical_list: D064267:Intrinsically Disordered Proteins; D066329:Protein Aggregates
keywords: High-throughput molecular dynamics; Intrinsically disordered proteins; Markov state models