title: Tracing entire operation cycles of molecular motor hepatitis C virus helicase in structurally resolved dynamical simulations.
abstract: Hepatitis C virus helicase is a molecular motor that splits duplex DNA while actively moving over it. An approximate coarse-grained dynamical description of this protein, including its interactions with DNA and ATP, is constructed. Using such a mechanical model, entire operation cycles of an important protein machine could be followed in structurally resolved dynamical simulations. Ratcheting inchworm translocation and spring-loaded DNA unwinding, suggested by experimental data, were reproduced. Thus, feasibility of coarse-grained simulations, bridging a gap between full molecular dynamics and reduced phenomenological theories of molecular motors, has been demonstrated.
authors.affiliation: Department of Physical Chemistry, Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany. flechsig@fhi-berlin.mpg.de
authors.forename: Holger
authors.initials: H
authors.lastname: Flechsig
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Mikhailov
mesh_terms: D003198:Computer Simulation; D004265:DNA Helicases / Q000502:physiology*; D016174:Hepacivirus / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D020409:Molecular Motor Proteins / Q000502:physiology*; D009068:Movement; D017361:Viral Nonstructural Proteins / Q000502:physiology*
chemical_list: D020409:Molecular Motor Proteins; D017361:Viral Nonstructural Proteins; D004265:DNA Helicases