The influence of electrolyte on photocatalytic activity of PEO coatings with incorporated Ce-ZSM5 formed on aluminum

Journal of Solid State Electrochemistry - The preparation and characterization of oxide coatings made by plasma electrolytic oxidation (PEO) process on aluminum in two different electrolyte...     

Common fuzzy fixed point theorems in ordered metric spaces

We prove the existence of fuzzy common fixed point of two mappings satisfying a generalized contractive condition in complete ordered spaces. Our results provide extension as well as substantial improvements of several well-known results in the existing literature and initiate the study of fuzzy fixed point theorems in ordered spaces.     

Theoretical prediction of spectral and optical properties of bacteriochlorophylls in thermally disordered LH2 antenna complexes

A general approach for calculating spectral and optical properties of pigment-protein complexes of known atomic structure is presented. The method, that combines molecular dynamics simulations, quantum chemistry calculations, and statistical mechanical modeling, is demonstrated by calculating the absorption and circular dichroism spectra of the B800-B850 bacteriochlorophylls of the LH2 antenna complex from Rs. molischianum at room temperature. The calculated spectra are found to be in good agreement with the available experimental results. The calculations reveal that the broadening of the B800 band is mainly caused by the interactions with the polar protein environment, while the broadening of the B850 band is due to the excitonic interactions. Since it contains no fitting parameters, in principle, the proposed method can be used to predict optical spectra of arbitrary pigment-protein complexes of known structure.     

Conformational relaxation and water penetration coupled to ionization of internal groups in proteins

Molecular dynamics simulations were used to examine the effects of ionization of internal groups on the structures of eighteen variants of staphylococcal nuclease (SNase) with internal Lys, Asp, or Glu. In most cases the RMSD values of internal ionizable side chains were larger when the ionizable moieties were charged than when they were neutral. Calculations of solvent-accessible surface area showed that the internal ionizable side chains were buried in the protein interior when they were neutral and moved toward crevices and toward the protein-water interface when they were charged. The only exceptions are Lys-36, Lys-62, and Lys-103, which remained buried even after charging. With the exception of Lys-38, the number of internal water molecules surrounding the ionizable group increased upon charging: the average number of water oxygen atoms within the first hydration shell increased by 1.7 for Lys residues, by 5.2 for Asp residues, and by 3.2 for Glu residues. The polarity of the microenvironment of the ionizable group also increased when the groups were charged: the average number of polar atoms of any kind within the first hydration shell increased by 2.7 for Lys residues, by 4.8 for Asp residues, and by 4.0 for Glu residues. An unexpected correlation was observed between the absolute value of the shifts in pK(a) values measured experimentally, and several parameters of structural relaxation: the net difference in the polarity of the microenvironment of the charged and neutral forms of the ionizable groups, the net difference in hydration of the charged and neutral forms of the ionizable groups, and the difference in RMSD values of the charged and neutral forms of the ionizable groups. The effects of ionization of internal groups on the conformation of the backbone were noticeable but mostly small and localized to the area immediately next to the internal ionizable moiety. Some variants did exhibit local unfolding.     

Perturbations of Smooth Actions with Nontrivial Cohomology

We prove a general perturbation result for smooth Lie group actions with nontrivial finite‐dimensional cohomology. It describes sufficient conditions on cohomology over an action which imply that the action lies in a finite‐dimensional family of actions such that any small perturbation of the family intersects the smooth conjugacy class of the given action. We cast the classical KAM result on perturbations of Diophantine vector fields on tori into this general setup, and we address a few applications and potential applications of this result to homogeneous Lie group actions with finite‐dimensional first cohomology. © 2014 Wiley Periodicals, Inc.