title: Docking of chiral molecules on twisted and helical nanotubes: nanomechanical control of catalysis.
abstract: We theoretically demonstrate the possibility of dynamically controlling catalysis by nanomechanical means. This novel methodology is based on switching the configuration (activity) of catalysts docked on nanoscale surfaces that are reversibly deformed. We test the approach by molecular dynamics simulations of an organic chiral catalyst that is docked by van der Waals coupling on twisted carbon nanotubes. Our results show that its catalytic activity is sharply correlated with the direction and amount of the nanotube twist. We also observe a small selectivity in docking of chiral molecules on straight helical nanotubes.
authors.affiliation: Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60607, USA.
authors.forename: Boyang
authors.initials: B
authors.lastname: Wang
authors.forename: Petr
authors.initials: P
authors.lastname: Kral
authors.forename: Ioannis
authors.initials: I
authors.lastname: Thanopulos
mesh_terms: D000327:Adsorption; D001665:Binding Sites; D002384:Catalysis; D003198:Computer Simulation; D004789:Enzyme Activation; D004798:Enzymes / Q000737:chemistry*; D007536:Isomerism; D019563:Mechanics; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D011485:Protein Binding; D013314:Stress, Mechanical; D013499:Surface Properties
chemical_list: D004798:Enzymes