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 ...

Abstract Membrane filtration is vital in our daily lives to extract fresh water from contaminated water. However, membrane suffering fouling, which induced by accumulations of particles on surface. Due the hydraulic field and electrical (from functional groups membranes) near surface, particle will be exerted different forces. The intermolecular forces such as Lateral lift force, Brownian shear...

In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. The results clearly demonstrated the sensitivity of invariant triplet phases to electronic charge distribution in d-alanine crystals, providing useful information for molecular dynamics studies of intermolecular forces. The feasibility of usin...

Abstract Expressions for intermolecular forces and torques, derived from pair potentials between rigid nonspherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystal...

Abstract Modifications in atomic alignment and molecular alignment/orientation determine a different structure of the adduct, formed by collisions reagents, which represents precursor state many elementary chemical–physical processes. The following evolution system is directly controlled confinement interacting partners such state. However, deep characterization these phenomena still today not ...

The secondary quinone binding site of photosystem II is also the binding site for many dif­ ferent herbicides. The 2-cyanoacrylate inhibitors are a potent class of electron transfer inhibi­ tors which bind at this site and are extremely sensitive to minor structural variation. In order to understand their mode of binding, we have studied the interaction between the inhibitors and receptor in th...

Spin polarization and stacking are interesting effects in complex molecular systems and are both presented in graphene-based materials. Their possible combination may provide a new perspective in understanding the intermolecular force. The nanoscale graphene structures with zigzag edges could possess spin-polarized ground states. However, the mechanical effect of spin polarization in stacking o...

Intermolecular vibrations of amino acid crystals occur in the THz, or far-infrared, region of the electromagnetic spectrum. We have measured the THz and Raman spectra of DL-leucine as well as two polymorphs of DL-valine, the spectroscopic properties of which have not previously been compared. Theoretical modeling of intermolecular vibrations in hydrophobic amino acids is challenging because the...