in this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (swcnt) is reported. methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. some physical properties of the methanol-water mixture such as r...

CueO has a branched hydrogen bond network leading from the exterior of the protein molecule to the trinuclear copper center. This network transports protons in the four-electron reduction of dioxygen. We replaced the acidic Glu506 and Asp507 residues with the charged and uncharged amino acid residues. Peculiar changes in the enzyme activity of the mutants relative to the native enzyme indicate ...

Single crystals of Schiff base compound 2-[(2-chloro-4-nitrophenyl) iminomethyl] phenol (1) were grown by the slow evaporation technique at room temperature. The crystal structure of the title compound was determined by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21, with two symmetry independent molecules. Intramolecular O-H···N hydr...

To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Param...

To understand the underlying mechanisms of significant differences in dissociation rate constant among different inhibitors for HIV-1 protease, we performed steered molecular dynamics (SMD) simulations to analyze the entire dissociation processes of inhibitors from the binding pocket of protease at atomistic details. We found that the strength of hydrogen bond network between inhibitor and the ...

In concentration of hydrogen peroxide, first, the solution should be quite pure, and then, it concentrate with methods such as vacuum distillation and cooling crystallization, because impurities in the hydrogen peroxide solution in high concentrations are causing decomposition of this substance; that is very dangerous. The purpose of this article is separation of chromium and magne...

The local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around water molecules have been found to be strongly dependent on the number of hydrogen bonds formed by each molecule, revealing also the existence of local structural heterogeneiti...

The asymmetric unit of the title salt, 2C6H5CH2NH3 (+)·H2P2O7 (2-), contains two independent benzyl-ammonium cations and a di-hydrogen diphosphate dianion. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the cations and anions, forming a two-dimensional network parallel to (010). Within this network, weak C-H⋯O hydrogen bonds are observed.