Influence of artificial periodicity and ionic strength in molecular dynamics simulations of charged biomolecules employing lattice-sum methods

Article Abstract:

A study is conducted to examine the nature and magnitude of periodicity-induced artifacts arising from the use of lattice-sum algorithms in simulations of charged biomolecules at different ionic strengths and temperatures. The results indicate that for the systems considered, artificial periodicity induces a nonneglible free-energy bias in the sampled ensembles, but this energetical bias results in no major structural perbutation.

Science & research, Research, Influence, Molecular dynamics, Chemistry, Physical and theoretical, Physical chemistry, Biomolecules, Atomic properties

---

Effects of salts, acids, and phenols on the hydrogen-bonding structure of water-ethanol mixtures

Article Abstract:

The effects of salts, acids, phenols, or salts on the hydrogen-bonding structure of water in 20 percent (v/v) EtOH-H2O solution is examined on the basis of H(super 1) NMR chemical shifts of the OH of water and ethanol. It is concluded that water being a liquid phase still keeps hydrogen bonds as the state of ice and the degree of the bonds changes with the temperature.

Industrial organic chemicals, not elsewhere classified, Ethanol, Ethyl Alcohol Manufacturing, Observations, Water, Alcohol, Hydrogen bonding, Hydrogen bonds, Chemical properties, Alcohol, Denatured

---

Silicas of unimodal and bimodal porosities probed by (super 129)Xe NMR spectroscopy

Article Abstract:

(super 129)Xe NMR is used to probe and compare the silica surfaces of an MCM-41 of unimodal porosity and two SBA-15 of bimodal porosity synthesized with (SBA-B) and without (SBA-A) hydrothermal treatment at 100 degree centigrade. A well-resolved small peak, only observed at low temperatures for SBA-A and SBA-B, is the fingerprint of xenon condensing in micropores.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Usage, Silica, Nuclear magnetic resonance spectroscopy, Silicon dioxide

Similar abstracts:

• Abstracts: M3B: A coarse grain force field for molecular simulations of Malto-Oligosaccharides and their water mixtures. Compressibility of cavities and biological water from voronoi volumes in hydrated proteins
• Abstracts: Latex particle heterogeneity and clustering in films. Electrochemical behavior of poly(ferrocenyldimethyisiloxane) films
• Abstracts: Influence of 4-guanidinobutyric acid as coadsorbent in reducing recombination in dye-synthesized solar cells. Enhance the performance of dye-sensitized solar cells by co-grafting amphiphilic sensitizer and hexadecylmalonic acid on TiO2 nanocrystals
• Abstracts: Mesopore structure of microcrystalline cellulose tablets characterized by nitrogen adsorption and SEM: The influence on water-induced ionic conduction

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.