相关论文: Solute Effects on the Helix-Coil Transition
The properties of the solvent affect the behavior of the solution. We propose a model that accounts for the contribution of the solvent free energy to the free energy of globular proteins in solution. For the case of an attractive square…
Polymer behavior in mixed solvents often exhibits intriguing phenomena, such as cosolvency, where a polymer that collapses in two individually poor solvents becomes soluble in their mixture. In this study, we employ a combination of…
The presence of ordered structures such as helices in collapsed states of polymer chains is still an open question challenging physics and biology. In this work, we present a potential model for polymer chains with monomers that are not…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
Colloidal particles with strong, short-ranged attractions can form a gel. We simulate this process without and with hydrodynamic interactions (HI), using the lattice-Boltzmann method to account for presence of a thermalized solvent. We show…
We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character…
When a multicomponent liquid composed of particles with random interactions is slowly cooled below the freezing temperature, the fluid reorganises in order to increase (decrease) the number of strong (weak) attractive interactions and…
We report the preparation of Mg1-xLixB2 compounds. Nearly single phased samples were obtained for x<0.3. The in-plane lattice parameter a decreases with Li doping, while the lattice parameter c does not show obvious change. The…
Many water soluble polymers are chemically modified versions of insoluble base materials such as cellulose. A Flory-Huggins model is solved to determine the effects of heterogeneity in modification on the solubility of such polymers. It is…
We have performed a multicanonical molecular dynamics simulation on a simple model protein.We have studied a model protein composed of charged, hydrophobic, and neutral spherical bead monomers.Since the hydrophobic interaction is considered…
We present experimental evidence that a minute amount of polymer additives can significantly enhance heat transport in the bulk region of turbulent thermal convection. The effects of polymer additives are found to be the…
The properties of binary mixtures of dimethylsulfoxide and glycerol, measured by several techniques, are reported. Special attention is given to those properties contributing or affecting chemical reactions. In this respect the investigated…
Using molecular dynamics and thermodynamic integration, we report on the solvation process in water and in cyclohexane of seven polypeptides (GLY, ALA, ILE, ASN, LYS, ARG, GLU). The polypeptides are selected to cover the full hydrophobic…
We report on extensive molecular dynamics atomistic simulations of a \textit{meta}-substituted \textit{poly}-phenylacetylene (pPA) foldamer dispersed in three solvents, water \ce{H2O}, cyclohexane \ce{cC6H12}, and \textit{n}-hexane…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
From everyday experience, we all know that a solid edge can deflect a liquid flowing over it significantly, up to the point where the liquid completely sticks to the solid. Although important in pouring, printing and extrusion processes,…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
In the present article, we have studied the effect of the salt concentration (LiPF6) on transport properties and ion dynamics of blend solid polymer electrolyte (PEO PAN) prepared by solution cast technique. Fourier transform infrared…
Under an external field a double-stranded peptide chain can separate in a fragile or ductile transition. It is usually believed that these two regimes are driven either by chemical and thermal fields, or through non-local mechanical…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…