相关论文: A unified analytical theory of heteropolymers for …

Phase separation of a liquid mixture embedded within an elastic network is relevant to a wide range of natural and industrial systems, including biomolecular condensates interacting with the cytoskeleton, structural colouring in bird…

Synthetic copolymers and biopolymers, such as polypeptides and double-stranded DNA, often exhibit strong variations in bending stiffness along their contour, which can significantly impact conformational behavior at larger scales. To…

Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…

Liquid-liquid phase separation has emerged as one of the important paradigms in the chemical physics as well as biophysics of charged macromolecular systems. We elucidate an equilibrium phase separation mechanism based on charge regulation,…

Whereas entropy can induce phase behavior that is as rich as seen in energetic systems, microphase separation remains a very rare phenomenon in entropic systems. In this paper, we present a density functional approach to study the…

The observation of Liquid-Liquid Phase Separation (LLPS) in biological cells has dramatically shifted the paradigm that soluble proteins are uniformly dispersed in the cytoplasm or nucleoplasm. The LLPS region is preceded by a one-phase…

A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain…

The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

Differences in activities in colloidal particles are sufficient to drive phase separation between active and passive (or less active) particles, even if they have only excluded volume interactions. In this paper, we study the phase…

The precise control of liquid-liquid phase separation (LLPS) is the key to developing cutting-edge technologies that benefit diverse disciplines. Fluid flow was found to be capable of controlling the structure and effective temperature of…

We develop a thermodynamic description of accumulation-layer heterostructures in which the induced sheet density is partitioned between the near-interface accumulation-layer charge and a complementary screening charge in the surrounding…

When liquid-crystal elastomers are prepared without any alignment, disordered polydomain structures emerge as the materials are cooled into the nematic phase. These polydomain structures have been attributed to quenched disorder in the…

We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test charge theory to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for…

Biomolecular condensates formed through the phase separation of proteins and nucleic acids are widely observed, offering a fundamental means of organizing intracellular materials in a membrane-less fashion. Traditionally, these condensates…

Phase separation of intrinsically disordered proteins is important for the formation of membraneless organelles, or biomolecular condensates, which play key roles in the regulation of biochemical processes within cells. In this work, we…

We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…

From extensive Monte Carlo simulations of a Larson model of perfectly periodic heteropolymers (PHP) in water a striking stiffening is observed as the period of the alternating hydrophobic and hydrophilic blocks is shortened. At short period…

Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine learning interatomic potentials (MLIPs)…

In this paper we extend the Gaussian self-consistent method to permit study of the equilibrium and kinetics of conformational transitions for heteropolymers with any given primary sequence. The kinetic equations earlier derived by us are…