相关论文: Electrostatic Interaction between Long, Rigid Heli…

The complexity of biomolecular interactions necessitates advanced methodologies to accurately capture their behavior in solution. In this work, we focus on monoclonal antibodies and adopt a multi-scale coarse-graining strategy for their…

We present a study of the bend angle distribution of semiflexible polymers of short and intermediate lengths within the wormlike chain model. This enables us to calculate the elastic response of a stiff molecule to a bending moment. Our…

We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…

By means of extensive replica-exchange simulations of generic coarse-grained models for helical polymers, we systematically investigate the structural transitions into all possible helical phases for flexible and semiflexible elastic…

This paper aims at a comprehensive understanding on the novel elastic property of double-stranded DNA (dsDNA) discovered very recently through single-molecule manipulation techniques. A general elastic model for double-stranded biopolymers…

A methodology for the statistical mechanical analysis of polymeric chains under tension introduced previously is extended to include torque. The response of individual bonds between monomers or of entire groups of monomers to a combination…

We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…

We consider electrostatic interactions in two classes of nanostructures embedded in a three dimensional space: (1) helical nanotubes, and (2) thin films with uniform bending (i.e., constant mean curvature). Starting from the atomic scale…

We consider the electrostatic interaction between two rigid membranes, with different surface charge densities of opposite sign, across an aqueous solution without added salt. Exact solutions to the nonlinear Poisson-Boltzmann equation are…

The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density…

We explore the effective long-range interaction of charged particles confined to a curved low-dimensional manifold using the example of a helical geometry. Opposite to the Coulomb interaction in free space the confined particles experience…

This is a technical document that outlines a calculation of an electrostatic interaction energy between two rods, with charge helices on them, forming a braid. We deal here with screened electrostatics. A general braid geometry is…

We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…

We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…

DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system…

Stiff, elongated biomolecules such as filamentous viruses, DNA or cellulose nanocrystals are known to form liquid crystals often exhibiting a helical supramolecular organization. Little is known about the microscopic origin, size and…

We derive an equation capable of treating both the electrostatic and non-electrostatic interactions in the charged liquids. The equation derived is a complex version of the Poisson-Boltzmann equation, in which the non-electrostatic…

We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best…