Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

• María Francisca Matus,
• Martín Ludueña,
• Cristian Vilos,
• Iván Palomo and
• Marcelo M. Mariscal

Beilstein J. Nanotechnol. 2018, 9, 1328–1338, doi:10.3762/bjnano.9.126

• and reactive force-field model was used, which increased computational cost, a smaller model was built maintaining the conformation of the whole system. This is the reason why discrepancies in scale (≈20 Å and ≈200 nm diameter for computational and experimental results, respectively) were observed

Double layer effects in a model of proton discharge on charged electrodes

• Johannes Wiebe and
• Eckhard Spohr

Beilstein J. Nanotechnol. 2014, 5, 973–982, doi:10.3762/bjnano.5.111

• summarize the details of the simulation procedure. This is followed by the discussion of key results and some concluding remarks. Details of the calculations Our recent publications on a reactive force field model for proton transfer and proton discharge on platinum surfaces on the basis of the empirical

The role of surface corrugation and tip oscillation in single-molecule manipulation with a non-contact atomic force microscope

• Christian Wagner,
• Norman Fournier,
• F. Stefan Tautz and
• Ruslan Temirov

Beilstein J. Nanotechnol. 2014, 5, 202–209, doi:10.3762/bjnano.5.22

• experimental data points is related to the sliding of the molecule across the surface. Keywords: atomic force microscopy (AFM); force-field model; 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA); qPlus; single-molecule manipulation; Introduction The problem of the adsorption of organic molecules

• . This has been achieved by simulating the experimental curves in which fqPlus = 30.311 kHz and kqPlus = 1800 N/m, with a custom-developed force-field model [11]. A detailed comparison between the simulation and the experiment, however, reveals systematic inconsistencies that can be attributed to three

• , to do so the simulation must account for the oscillatory dynamics of the qPlus sensor. Simulations We start building the force-field model of the tip–PTCDA–surface junction according to the principles that have been developed in our earlier work [11]. First we use the standard force-field approach to