Related papers: Electrostatic Binding and Hydrophobic Collapse of …
We study a simple model of DNA divalent cationic surfactant complexation. We find that the combination of electrostatic and hydrophobic effects leads to a cooperative phenomenon in which as the amphiphile is added to the solution containing…
We have used computer simulation to study the collapse of a hydrophobic chain in water. We find that the mechanism of collapse is much like that of a first order phase transition. The evaporation of water in the vicinity of the polymer…
Cavity quantum electrodynamics (QED) studies the interaction between a quantum emitter and a single radiation-field mode. When an atom is in strong coupling with a cavity mode1,2, it is possible to realize key quantum information processing…
Using detailed atomistic simulations,we explore the conformational landscape of aggregates formed by biomimetic antimicrobial(AM) binary methacrylate copolymers,with hydrophobic and charged functional groups and the role of inclusion of…
A growing number of proteins have been shown to adopt knotted folds. Yet the biological roles and biophysical properties of these knots remain poorly understood. We have used protein engineering and atomic force microscopy to explore…
Endeavoring toward a transferable, predictive coarse-grained explicit-chain model for biomolecular condensates underlain by liquid-liquid phase separation (LLPS), we conducted multiple-chain simulations of the N-terminal intrinsically…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
Colloidal aggregation could be implemented in various fields ranging from purely colloidal thermodynamics to protein interactions, their stability, and maybe folding. Indeed, colloidal aggregation is closely linked to the so-called…
This study uses advanced numerical methods to estimate the mean force potential (PMF) between charged, polarizable colloidal particles in dense electrolytes. We observe that when the Debye screening length, $\lambda_{\mathrm{D}}$, is below…
As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular…
We study a solution of long polyanions (PA) with shorter polycations (PC) and focus on the role of Coulomb interaction. A good example is solutions of DNA and PC which are widely studied for gene therapy. In the solution, each PA attracts…
We present a model for the joint self-assembly of amphiphilic polymers and small amphiphilic molecules (surfactants) in a dilute aqueous solution. The polymer is assumed to consist of a hydrophilic backbone and a large number of hydrophobic…
We address the effects of chain connectivity on electrostatic fluctuations in polyelectrolyte solutions using a field-theoretic, renormalized Gaussian fluctuation (RGF) theory. As in simple electrolyte solutions (Z.-G. Wang, Phys. Rev. E.…
Biological processes rely on finely tuned homo- and heteromeric interactions between (biomacro)molecules. The strength of an interaction, typically given by the dissociation constant (KD), plays a crucial role in basic research and must be…
In this paper, we introduce an approach to the protein folding problem from the point of view of statistical physics. Protein folding is a stochastic process by which a polypeptide folds into its characteristic and functional 3D structure…
Single molecule force spectroscopy methods can be used to generate folding trajectories of biopolymers from arbitrary regions of the folding landscape. We illustrate the complexity of the folding kinetics and generic aspects of the collapse…
In this study, we investigated the thermodynamic features of a system based on oppositely charged polyelectrolytes, sodium alginate, and poly(diallyldimethylammonium chloride) (PDADMAC) at different pH values. Additionally, a comparison of…
Electrostatic interactions provide a convenient way to modulate interactions between nanoparticles, colloids, and biomolecules because they can be adjusted by the solution pH or salt concentration. While the presence of salt provides an…
We calculate potentials of the mean force for twenty amino acids in the vicinity of the (111) surface of gold, for several dipeptides, and for some analogs of the side chains, using molecular dynamics simulations and the umbrella sampling…
A survey of some results in the modern microscopic theory of properties of nuclear reactions with gamma-rays is given. First of all, we discuss the impact of phonon coupling (PC) on the photon strength function (PSF) because it represents…