相关论文: Ion-specificity in {\alpha}-helical folding kineti…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
The anomalous mole fraction effect (AMFE) is widely regarded as a hallmark of calcium versus monovalent ion selectivity in negatively charged pores. While AMFE is well understood in highly cation-selective narrow ion channels, its…
Sum frequency generation vibrational spectra of the water molecules at the NaF and KF aqueous solution surfaces showed significantly different spectral features and different concentration dependence. This result is the first direct…
Secondary structure formation of nucleic acids strongly depends on salt concentration and temperature. We develop a theory for RNA folding that correctly accounts for sequence effects, the entropic contributions associated with loop…
In suitable environments, proteins, nucleic acids and certain synthetic polymers fold into unique conformations. This work shows that it is possible to construct lattice models of foldable heteropolymers by expressing the energy only in…
We use time-resolved mechanical spectroscopy to offer a detailed picture of the gelation dynamics of cellulose nanocrystal (CNC) suspensions following shear cessation in the presence of salt. CNCs are charged, rodlike colloids that…
We study numerically joint mixing of salt and colloids by a chaotic velocity field $\mathbf{V}$, and how salt inhomogeneities accelerate or delay colloid mixing by inducing a velocity drift $\mathbf{V}_{\rm dp}$ between colloids and fluid…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
The folding of biological macromolecules is a fundamental process of which we lack a full comprehension. Mostly studied in proteins and RNA, single-stranded DNA (ssDNA) also folds, at physiological salt conditions, by forming non-specific…
Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Because of the potential link between -1 programmed ribosomal frameshifting and response of a pseudoknot (PK) RNA to force, a number of single molecule pulling experiments have been performed on PKs to decipher the mechanism of programmed…
We use 2H NMR stimulated-echo spectroscopy to measure two-time correlation functions characterizing the polymer segmental motion in polymer electrolytes PPO-LiClO4 near the glass transition temperature Tg. To investigate effects of the salt…
We present a computational study on the folding and aggregation of proteins in aqueous environment, as function of its concentration. We show how the increase of the concentration of individual protein species can induce a partial unfolding…
Molecular dynamics simulations of SPC/E water confined in a Silica pore are presented. The simulations have been performed at different hydration levels and temperatures to study the single-particle dynamics. Due to the confinement and to…
A simplified interaction potential for protein folding studies at the atomic level is discussed and tested on a set of peptides with about 20 residues each. The test set contains both alpha-helical (Trp cage, Fs) and beta-sheet (GB1p,…
We study the response of materials with nanoscale pores containing sodium chloride solutions, to cycles of relative humidity (RH). Compared to pure fluids, we show that these sorption isotherms display much wider hysteresis, with a shape…
We investigated the impact of hydrodynamic interactions (HI) on protein folding using a coarse-grained model. The extent of the impact of hydrodynamic interactions, whether it accelerates, retards, or has no effect on protein folding, has…
Recently reported colloidal aggregation data obtained for different monovalent salts (NaCl, NaNO$_3$, and NaSCN) and at high electrolyte concentrations are matched with the stochastic solutions of the master equation to obtain bond average…