title: Accelerating Steered Molecular Dynamics: Toward Smaller Velocities in Forced Unfolding Simulations.
abstract: The simulation of forced unfolding experiments, in which proteins are pulled apart, is conventionally done using steered molecular dynamics. We present here a hybrid scheme in which accelerated molecular dynamics is used together with steered molecular dynamics. We show that the new scheme changes the force-distance curves mainly in the region around the force maximum and thus demonstrate that the improved equilibration of the protein-solvent system brought about by using accelerated molecular dynamics makes the simulation more comparable to experimental data.
authors: Fachbereich Physik und Forschungszentrum OPTIMAS, University of Kaiserslautern , Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany.
authors: Christian
authors: C
authors: Mücksch
authors: Fachbereich Physik und Forschungszentrum OPTIMAS, University of Kaiserslautern , Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany.
authors: Herbert M
authors: HM
authors: Urbassek
mesh_terms: D056004:Molecular Dynamics Simulation; D058767:Protein Unfolding; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry
chemical_list: D011506:Proteins; D012997:Solvents