Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study.
Recently, mid-infrared free-electron laser technology has been developed to dissociate amyloid fibrils. Here, we present a theoretical framework for this type of experiment based on laser-induced nonequilibrium all-atom molecular dynamics simulations. We show that the fibril is destroyed due to the strong resonance between its amide I vibrational modes and the laser field. The effects of laser irradiation are determined by a balance between fibril formation and dissociation. While the overall rearrangements of the fibril finish over short time scales, the interaction between the peptides and the solvent continues over much longer times indicating that the waters play an important role in the dissociation process. Our results thus provide new insights into amyloid fibril dissociation by laser techniques and open up new venues to investigate the complex phenomena associated with amyloidogenesis.
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
Man
M
Hoang Viet
Laboratoire de Biochimie Théorique, UPR 9080, CNRS Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris, France.
Philippe
P
Derreumaux
Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.
Mai Suan
MS
Li
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
Christopher
C
Roland
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.
Celeste
C
Sagui
Laboratoire de Biochimie Théorique, UPR 9080, CNRS Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris, France.
Phuong H
PH
Nguyen
D000682:Amyloid / Q000737:chemistry* / Q000528:radiation effects*; D007259:Infrared Rays; D007834:Lasers; D056004:Molecular Dynamics Simulation; D013997:Time Factors
D000682:Amyloid