Related papers: Charge-induced conformational changes of dendrimer…
Polyamidoamine (PAMAM) dendrimers, being protonated under physiological conditions, represent a promising class of nonviral, nano-sized vectors for drug and gene delivery. We performed extensive molecular dynamics simulations of a generic…
We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…
Depletion forces play a role in the compaction and de-compation of chromosomal material in simple cells but it remains debatable whether they are sufficient to account for chromosomal collapse. We present coarse-grained molecular dynamics…
Using computer simulations and theory, we investigate the ultrasoft interactions between dendrimers formed of a central polymer connected by stiff linkers to a corona of flexible polymers, forming `pompoms' at the ends of the linkers. We…
Conformations of isolated homo- dendrimers of G=1-7 generations with D=1-6 spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent…
The behavior of polyampholytes near a charged planar surface is studied by means of Monte Carlo simulations. The investigated polyampholytes are overall electrically neutral and made up of oppositely charged units (called blocks) that are…
The packing of charged micron-sized particles was investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the…
Using all atomistic molecular dynamics (MD) simulations we report the microscopic picture of the nanotube-dendrimer complex for PAMAM dendrimer of generation 2 to 4 and carbon nanotube of chirality (6,5). We find compact wrapping…
Using extensive molecular dynamics simulations, we obtain the conformational phase diagram of a charged polymer in the presence of oppositely charged counterions and neutral attractive crowders for monovalent, divalent and trivalent…
A one-dimensional many-body model is established to mimic the charge distribution and dynamics in nonfullerene organic solar cells. Two essential issues are taken into account in the model: The alternating donor and acceptor structure and…
Using small-angle neutron scattering and liquid integral equation theory, we relate the structure factor of flexible dendrimers of 4th generation to their average shape. The shape is measured as a radial density profile of monomers…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
The influence of monomer-monomer interactions on the scaling exponents and shape characteristics of a single polymer chain in a selective solvent is investigated using Langevin dynamics simulations. By systematically increasing the…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
We study the influence of mutual interaction on the conformation of flexible poly(propyleneamine) dendrimers of fourth generation in concentrated solution. Mixtures of dendrimers with protonated and deuterated end groups are investigated by…
Poor screening of the long-range Coulomb interaction in one-dimensional carbon nanotubes results in a peculiar picture of contact phenomena. Being brought to a contact with a metal, conducting nanotube accumulates electric charge whose…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
We investigate the collapse kinetics of charged polymers (polyelectrolytes) induced by counterion condensation using coarse-grained molecular dynamics simulations. Under good solvent conditions, polyelectrolytes above the critical charge…
A simple phenomenological model for describing the conformational dynamics of biological macromolecules via the nonlinearity-induced instabilities is proposed. It is shown that the interaction between charges and bending degrees of freedom…