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Manipulating the self-assembly nanostructures with combined different control measures is emerging as a promising route for numerous applications to generate templates and scaffolds for nanostructured materials. Here, the two different…
This study presents a unified description of the thermodynamics of ideal quantum gases under nanoscale confinement using a Quantum Phase Space (QPS) formalism. We show that the statistical momentum variances B_ll capture quantum degeneracy:…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully…
We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…
Cellular elastomeric metamaterials are interesting for various applications, e.g. soft robotics, as they may exhibit multiple microstructural pattern transformations, each with its characteristic mechanical behavior. Numerical literature…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
We examine the budding of a nanoscale particle through a lipid bilayer using molecular dynamics simulations, free energy calculations, and an elastic theory, with the aim of determining the extent to which equilibrium elasticity theory can…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
In this work, molecular dynamics simulations are performed to estimate the equilibrium pressure of liquid confined in nanopores. The simulations show that the pressure is highly sensitive to the pore size and can significantly change from…
The process of protein folding from an unfolded state to a biologically active, folded conformation is governed by many parameters e.g the sequence of amino acids, intermolecular interactions, the solvent, temperature and chaperon…
Charged (nano)particles confined in electrodynamic traps can evolve into strongly correlated Coulomb systems which are the subject of current investigation. Exciting physical phenomena associated to Coulomb systems are reported such as…
We study numerically the influence of confinement on the solid fraction and on the structure of three-dimensional random close packed (RCP) granular materials subject to gravity. The effects of grain shape (spherical or polyhedral),…
We present a statistical mechanics approach to the protein folding problem. We first review some of the basic properties of proteins, and introduce some physical models to describe their thermodynamics. These models rely on a random…
Using extensive Monte Carlo (MC) and molecular dynamics (MD) simulations, we investigate how spatial confinement affects molecular organization within thin films of the nematic twist-bend ($\mathrm{N_{TB}}$) phase. Our simulations show that…
Biomolecular condensates form by phase separation of biological polymers and have important functions in the cell $-$ functions that are inherently connected to their physical properties. A remarkable aspect of such condensates is that…
Active nematics are the nonequilibrium analog of passive liquid crystals in which anisotropic units consume free energy to drive emergent behavior. Similar to liquid crystal (LC) molecules in displays, ordering and dynamics in active…
Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
The adhesion of biomembranes is mediated by the binding of membrane-anchored receptor and ligand proteins. The proteins can only bind if the separation between apposing membranes is sufficiently close to the length of the protein complexes,…