Related papers: Protein-like dynamical transition of hydrated poly…
Poly(N-isopropylacrylamide) (pNIPAM) microgels are renowned for their thermoresponsive behavior, exhibiting a distinct volume phase transition (VPT) upon temperature changes. This study investigates the influence of microgel softness,…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
My means of extensive Monte Carlo simulations the mean radius of gyration and the end-to-end distance are calculated for a single chain in a solvent over a broad range of volume fractions, pressures and temperatures. Our results indicate…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
Molecular dynamic simulation enables one to correlate the evolution of the micro-structure with anisotropic stress when a material is subject to strain. The anisotropic stress due to a constant strain-rate load in a cross-linked polymer is…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
The process of polymer condensation, i.e. the formation of bonds between reactive end-groups, is ubiquitous in both industry and biology. Here we study generic systems undergoing polymer condensation in competition with cyclisation. Using a…
In this article we introduce the MARTINI model of a widely used thermoresponsive polymer, Poly(N-isopropylacrylamide). Importantly, our model takes into account polymer's stereoregularity (i.e. tacticity). We highlight the effect of…
Proteinoids, or thermal proteins, are inorganic entities formed by heating amino acids to their melting point and commencing polymerisation to form polymeric chains. Typically, their diameters range from 10 to 100 micron. Some amino acids…
The translocation dynamics of a polymer chain through a nanopore in the absence of an external driving force is analyzed by means of scaling arguments, fractional calculus, and computer simulations. The problem at hand is mapped on a one…
Using an Ising-like model of protein mechanical unfolding, we introduce a diffusive dynamics on its exactly known free energy profile, reducing the nonequilibrium dynamics of the model to a biased random walk. As an illustration, the model…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density…
The structural aspects of polyacrylamide thin films annealed at degradation threshold temperature have been studied as a function of annealing time using in situ X-ray reflectivity technique in vacuum. We observe significant decrease of…
A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…
Polymer translocation through a nanopore in a membrane investigated theoretically. Recent experiments on voltage-driven DNA and RNA translocations through a nanopore indicate that the size and geometry of the pore are important factors in…
A chain with random hydrophobic-hydrophilic charges is studied in the presence of an interface separating a polar from a non polar solvent. Within a Gaussian variational approach in replica space, a transition is found, from a high…
Lipid membranes in a physiological context cannot be understood without taking into account their mobile environment. Here, we report on a high energy-resolution neutron backscattering study to investigate slow motions on nanosecond time…
Different aspects of protein folding are illustrated by simplified polymer models. Stressing the diversity of side chains (residues) leads one to view folding as the freezing transition of an heteropolymer. Technically, the most common…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…