Fig. 3
From: Nanomechanical DNA resonators for sensing and structural analysis of DNA-ligand complexes
SMD simulations of pristine DNA and DNA intercalated with YOYO-1 and CisPt. a Simulated conformational structures of the bare DNA (top), DNA intercalated with YOYO-1 (center), and CisPt (bottom) under uniaxial stretching deformation. In each figure, the first corresponds to the initial structure, while the second represents the final conformation reached at the maximum simulated strain. b Stress–strain curve of the unidirectional traction applied to the DNA (blue), DNA/YOYO-1 (green), and DNA/CisPt (orange) systems. The Young’s moduli (ESMD) for each complex are calculated from the slope of the linear fitting. The strain at each force has been averaged over three simulations and the corresponding standard errors are reported. c Calculated Young’s modulus (ESMD) values for DNA (blue), DNA/YOYO-1 (green), and DNA–CisPt (orange) complexes. d Change in the number of hydrogen bonds of DNA (blue), DNA/YOYO-1 (green), and DNA/CisPt (orange) systems during the simulation time applying the maximum stress value. Source data are provided as a Source Data file
