相关论文: Modelling Bi-specific Antibodies in Aqueous Soluti…

Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…

Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anion-cation mixtures, and also…

We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…

Individual-based model (IBM) has been used to simulate and to design control strategies for dynamic systems that are subject to stochasticity and heterogeneity, such as infectious diseases. In the IBM, an individual is represented by a set…

Assessing the structural properties of large proteins is important to gain an understanding of their function in, e.g., biological systems or biomedical applications. We propose a method to examine the mechanical properties of proteins…

Using eigen-functional bosonization method, we study quantum many-particle systems, and show that the quantum many-particle problems end in to solve the differential equation of the phase fields which represent the particle correlation…

Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant to a good approximation. There are two main ways to trace out isomorphs, the configurational-adiabat method and the…

This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…

The formation of iterated structures, such as satellite and sub-satellite drops, filaments and bubbles, is a common feature in interfacial hydrodynamics. Here we undertake a computational and theoretical study of their origin in the case of…

Discussed is a model of the two-dimensional affinely-rigid body with the double dynamical isotropy. We investigate the systems with potential energies for which the variables can be separated. The special stress is laid on the model of the…

A minimalist simulation model for lipid bilayers is presented. Each lipid is represented by a flexible chain of beads in implicit solvent. The hydrophobic effect is mimicked through an intermolecular pair potential localized at the…

Antibodies play an essential role in the immune response to viral infections, vaccination, or antibody therapy. Nevertheless, they can be either protective or harmful during the immune response. Moreover, competition or cooperation between…

Motivated by recent experimental findings in chemical synthesis of colloidal particles, we draw an analogy between self-assembly processes occurring in biological systems (e.g. protein folding) and a new exciting possibility in the field of…

The "double diffusivity" model was proposed in the late 1970s, and reworked in the early 1980s, as a continuum counterpart to existing discrete models of diffusion corresponding to high diffusivity paths, such as grain boundaries and…

The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We…

We present {\em direct} and {\em linear} measurements of the normal stiffness and damping of a confined, few molecule thick water layer. The measurements were obtained by use of a small amplitude (0.36 $\textrm{\AA}$), off-resonance Atomic…

The phase behavior is investigated for systems composed of a large number of macromolecular components N, with N greater or equal to 2. Liquid-liquid phase separation is modelled using a virial expansion up to the second order of the…

The mesh-dependency of the breakup of liquid films, including their breakup length scales and resulting drop size distributions, has long been an obstacle inhibiting the computational modeling of large-scale spray systems. With the aim of…

In this work we numerically investigate a new method for the characterization of growing length scales associated with spatially heterogeneous dynamics of glass-forming liquids. This approach, motivated by the formulation of the…

This paper investigates experimentally and numerically the dynamics of solid particles during the layer inversion of binary solid-liquid fluidized beds in narrow tubes. Layer inversion can happen in solid classifiers and biological…