Materials exhibiting outstanding ion transport properties have been investigated for
extensive applications, and there has been an increasing demand for the rational design of …

During the fusion of the influenza virus to the host cell, bending of the HA2 chain of
hemagglutinin into a hairpin-shaped structure in a pH-dependent manner facilitates the …

As a novel two-dimensional material, a well understanding of mechanical properties of
graphyne under various loading conditions is essential for its blooming applications …

The surface protein hemagglutinin (HA) of the influenza virus plays a pivotal role in
facilitating viral infection by binding to sialic acid receptors on host cells. Its conformational …

Extracting macroscopic properties from molecular simulation of fluids is required in most of
the molecular dynamics problems. However, methods used for this purpose, their accuracy …

A new method for calculation of fluid flow forces in molecular dynamics (MD) simulations is
proposed herein. We call this method Molecular Momentum Balance method. This method …

In this paper molecular dynamics (MD) simulation is used to investigate the liquid argon flow
past a stationary and rotating carbon nanotube. The main purpose of this work is to estimate …

Advanced technologies in molecular biology and modern experimental biophysics heavily
rely not only on the knowledge of structure of essential proteins but also on their structural …

Atomistic modeling and simulation methods enable a modern molecular approach to bio-
medical research. Issues addressed range from structure-function relationships to structure …

This paper proposes the application of SMC (SAM-Modified-CAM) method of averaging,
formerly developed by Karimian et al, in a channelled molecular flow. While they have used …