The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderat...

Different perturbation theories for the relative permittivity of dipolar model fluids are assessed by comparison to a comprehensive set molecular dynamics (MD) simulation data Stockmayer fluids. With exception dense liquids, all MD univariate function so-called dipole strength y. Overall, good agreement is found between some and data.

Calibrated data for 65 flat-spectrum extragalactic radio sources are presented at a wavelength of 850μm covering a three-year period from April 1997. The data, obtained from the James Clerk Maxwell Telescope using the SCUBA camera in pointing mode, were analysed using an automated pipeline process based on the Observatory Reduction and Acquisition Control Data Reduction (ORAC-DR) system. This p...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...

The binding interaction between gallic acid (GA) and lysozyme (LYS) was investigated and compared by molecular dynamics (MD) simulation and spectral techniques. The results from spectroscopy indicate that GA binds to LYS to generate a static complex. The binding constants and thermodynamic parameters were calculated. MD simulation revealed that the main driving forces for GA binding to LYS are ...

Molecular dynamics (MD) is a powerful tool for understanding the fluctuations of biomolecular systems. It is, however, subject to statistical errors in its sampling of the underlying distribution of states. One must understand these errors in order to draw meaningful conclusions from the simulation. This is becoming ever more critical as MD simulations of even larger systems are attempted. We p...

the interaction between proteins and membranes has an important role in biological pro-cesses.we have calculated energies of interaction between melittin and dmpc bilayer in differenttemperatures. we have used the charmm software for md simulation under the canonical (n,v, e) ensemble at different temperatures. the computations have shown that water moleculeshave more penetration into the bilay...

Peptides are frequently used model systems for protein folding. They are also gaining increased importance as therapeutics. Here, the ability of molecular dynamics (MD) simulation for describing the structure and dynamics of β-hairpin peptides was investigated, with special attention given to the impact of a single interstrand sidechain to sidechain interaction. The MD trajectories were compare...

The purpose of the present study was to investigate the use of personal and impersonal metadiscourse (MD) by Persian- and English-speaking writers in academic writing. For this purpose, 80 abstracts were selected (40 written by Persian-speaking writers and 40 by English-speaking ones) and analyzed. These abstracts were selected from endocrinology and metabolism journals published during 2010 to...

In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is ...