This study proposes molecular dynamics simulations used to derive guidelines for the design of the superparamagnetic nanocapsules (spherical-like or rod-like) dedicated to cross the brain-blood barrier (BBB) by magnetic forces. We focus our study on capillaries that have opened fenestrations when the integrity of the endothelial barrier is perturbed by tumors. We identified three different categories of governing parameters: geometrical (radius and length of nanocapsules), biophysical (ligand-to-receptor surface density ratio, nonspecific interaction parameters) and biological (ligand/receptor binding affinity). The main novelty of our study is to carry out computational simulations to determine design criteria-the size, charge, and shape of various magnetic nanocapsules (spherical and rod-shaped nanocapsules)-that optimize their penetration into the BBB. Finally, the simulation results show that the superparamagnetic nanorobotic capsules were able to cross the endothelial barrier by using magnetic forces compatible with medical constraints.

This work proposes molecular dynamics simulations used to derive guidelines for the design of the superparamagnetic nanocapsules (spherical-like or tubular-like) dedicated to cross the brain-blood barrier by magnetic forces. We focus our study on capillaries that have opened fenestrations when the integrity of the endothelial barrier is perturbed by tumors. We identified three different categories of governing parameters: geometrical (radius and length of nanocapsules); biophysical (ligand-to-receptor surface density ratio; non-specific interaction parameter) and biological (ligandreceptor binding affinity). It was demonstrated from MD simulations that the optimized size was for CNTs with dimensions greater than for 20 to 200 nm. Finally, the simulation results show that the superparamagnetic nanorobotic capsules were able to cross the endothelial barrier by using magnetic forces compatible with medical constraints.

A novel rotary nanomotor is described using two axially aligned, opposing chirality nanotube shuttles. Based on inter-shell screw-like motion of nanotubes, rotary motion is generated by electrostatically pulling the two cores together. Simulations using molecular dynamics show the generation of rotation from armchair nanotube pairs and their actuation properties. The simulation results, together with recently reported progress in realizing batch-fabricated ultra-high density nanotube shuttles, point towards the use of these motors as building blocks in nanoelectromechanical systems (NEMS) and nanorobotic systems for sensing, actuation, and computation applications.

Developments in the field of nano-biodevices coupling nanostructures and biological components are of great interest in medical nanorobotics. As the fundamentals of bio/non-bio interaction processes are still poorly understood in the design of these devices, design tools and multiscale dynamics modeling approaches are necessary at the fabrication pre-project stage. This paper proposes a new concept of optimized carbon nanotube based servomotor design for drug delivery and biomolecular transport applications. The design of an encapsulated DNA-multi walled carbon nanotube (DNA@MWNT) actuator is prototyped using a molecular dynamics simulator. Then, a multiscale dynamics model from the mechanics point of view is proposed through an atomistic-continuum approach. Based on the analysis of the simulation results, a servo nanoactuator using ionic current feedback is simulated and analyzed for application as a drug delivery carrier.

Nanorobotic structure design and modeling require large-scale computer simulation tools and numerical algorithms in order to better understand, control and accelerate development of multiscale nanosystems. Research on modeling and simulation of physical, chemical and biological systems at the nanoscale will include techniques such as quantum mechanics, multi-particle simulation, molecular dynamics simulation, grain and continuum based models. In this paper, we present a novel approach that makes use of multi-scale and multi- physics modeling coupled to virtual reality for nanorobotic prototyping systems. First, a CAD system that integrated principles for multiscale approach in nanorobotics structure design is presented. Then, we focus in the different design levels, more specifically, the optimization of geometry structure carried out by quantum mechanics, molecular dynamics and continuum mechanics methodologies. As illustration of the proposed multiscale modeling concepts, we tested by simulation the dynamics characteristics of a nanorobotic parallel platform with one degree-of-freedom (DOF) composed of proteins-based passive kinematic chains and actuated by a viral protein-based nanoactuator. Multiscale simulations proved the effectiveness and accuracy of the proposed design and modeling approaches.

This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) for characterization of molecular elastic joints for bio nanorobotic prototyping. Simple protein-like elastic joints elements for structural links have been carefully studied and simulated to understand the functional limits of each one of them: fibronectin, titin, deca-alanine, fibrillin, Rop and double-helical DNA molecules. We simulated the restoring forces involved under various external mechanical stress to predict the type of force spectra, reversibility, degrees of freedom and irreversible work that may be expected from single-molecule protein manipulation experiments. Their use as elementary molecular components for bio-nanorobotic structures are also simulated and the results discussed

This paper presents a molecular mechanics study in new nanorobotic structures using molecular dynamics (MD) simulations coupled to virtual reality (VR) techniques. The operator can design and characterize through molecular dynamics simulation the behavior of bionanorobotic components and structures through 3-D visualization. The main novelty of the proposed simulations is based on the mechanical characterization of passive/active robotic devices based on double stranded DNA molecules. Their use as new DNA-based nanojoint and nanotweezer are simulated and results are discussed

Remote control of microrobotic workstations dedicated to microassembly of hybrid MEMS is a challenging problem due to the lack of reliability and safety in microplanning procedures. It can be avoided by using virtual reality technology. Using the simulated environment in virtual reality, the operator can practice, explore and prevent the problems that occur during implementation. We proposed a concept of a physically behaved microrobotic workcell in virtual environment for microassembly teaching. In a first part, implementation of physical behaviors of virtual objects into VR for micro-task teaching is introduced. A virtual microworld is exactly reconstructed from the CAD-CAM databases of the real environment and simulates contact and elastic robotic interactions, virtual sensing of position and force, etc. Then, the virtual workcell is simulated and an example of micro-task teaching is given. The implementation includes view tracking using virtual force feedback, visual and audio rendering in virtual microenvironment.