Averaging Techniques for Reaction Barriers in QM/MM Simulations

ChemPhysChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 3264-3269 ◽  
Author(s):  
April M. Cooper ◽  
Johannes Kästner
Keyword(s):  
Reaction Barriers ◽  
Averaging Techniques

Characterization of photosystem II with the atomic-force microscope

1992 ◽  
Vol 50 (2) ◽  
pp. 1146-1147
Author(s):  
Kathleen M. Marr ◽  
Mary K. Lyon
Keyword(s):  
Photosystem Ii ◽  
Atomic Force Microscope ◽  
Three Dimensional ◽  
Biologically Active ◽  
Atomic Force ◽  
Freeze Etching ◽  
Image Averaging ◽  
Oxygen Evolving ◽  
Averaging Techniques

Photosystem II (PSII) is different from all other reaction centers in that it splits water to evolve oxygen and hydrogen ions. This unique ability to evolve oxygen is partly due to three oxygen evolving polypeptides (OEPs) associated with the PSII complex. Freeze etching on grana derived insideout membranes revealed that the OEPs contribute to the observed tetrameric nature of the PSIl particle; when the OEPs are removed, a distinct dimer emerges. Thus, the surface of the PSII complex changes dramatically upon removal of these polypeptides. The atomic force microscope (AFM) is ideal for examining surface topography. The instrument provides a topographical view of individual PSII complexes, giving relatively high resolution three-dimensional information without image averaging techniques. In addition, the use of a fluid cell allows a biologically active sample to be maintained under fully hydrated and physiologically buffered conditions. The OEPs associated with PSII may be sequentially removed, thereby changing the surface of the complex by one polypeptide at a time.

Resolution assessment from spectral signal-to-noise ratios

1987 ◽  
Vol 45 ◽  
pp. 746-747
Author(s):  
M. Unser ◽  
B.L. Trus ◽  
A.C. Steven
Keyword(s):  
Electron Microscopy ◽  
Limiting Factor ◽  
Biological Macromolecules ◽  
Signal To Noise ◽  
Differential Phase ◽  
Traditional Measure ◽  
Spectral Signal ◽  
Two Measures ◽  
Diffraction Patterns ◽  
Averaging Techniques

Since the resolution-limiting factor in electron microscopy of biological macromolecules is not instrumental, but is rather the preservation of structure, operational definitions of resolution have to be based on the mutual consistency of a set of like images. The traditional measure of resolution for crystalline specimens in terms of the extent of periodic reflections in their diffraction patterns is such a criterion. With the advent of correlation averaging techniques for lattice rectification and the analysis of non-crystalline specimens, a more general - and desirably, closely compatible - resolution criterion is needed. Two measures of resolution for correlation-averaged images have been described, namely the differential phase residual (DPR) and the Fourier ring correlation (FRC). However, the values that they give for resolution often differ substantially. Furthermore, neither method relates in a straightforward way to the long-standing resolution criterion for crystalline specimens.

scholarly journals Encapsulate α-MnO2 nanofiber within graphene layer to tune surface electronic structure for efficient ozone decomposition

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Guoxiang Zhu ◽  
Wei Zhu ◽  
Yang Lou ◽  
Jun Ma ◽  
Wenqing Yao ◽  
...  
Keyword(s):  
Graphene Layer ◽  
Water Resistance ◽  
Catalyst Design ◽  
Ozone Decomposition ◽  
Oxygen Species ◽  
Ozone Molecule ◽  
Practical Application ◽  
Surface Electronic Structure ◽  
Reaction Barriers ◽  
Excellent Stability

AbstractMajor challenges encountered when developing manganese-based materials for ozone decomposition are related to the low stability and water inactivation. To solve these problems, a hierarchical structure consisted of graphene encapsulating α-MnO2 nanofiber was developed. The optimized catalyst exhibited a stable ozone conversion efficiency of 80% and excellent stability over 100 h under a relative humidity (RH) of 20%. Even though the RH increased to 50%, the ozone conversion also reached 70%, well beyond the performance of α-MnO2 nanofiber. Here, surface graphite carbon was activated by capturing the electron from inner unsaturated Mn atoms. The excellent stability originated from the moderate local work function, which compromised the reaction barriers in the adsorption of ozone molecule and the desorption of the intermediate oxygen species. The hydrophobic graphene shells hindered the chemisorption of water vapour, consequently enhanced its water resistance. This work offered insights for catalyst design and would promote the practical application of manganese-based catalysts in ozone decomposition.

Some Recent Developments in the Use of Electromyography in Speech Research

1971 ◽  
Vol 14 (2) ◽  
pp. 241-246 ◽  
Author(s):  
Thomas Gay ◽  
Katherine S. Harris
Keyword(s):  
Data Reduction ◽  
Recent Developments ◽  
Speech Research ◽  
Instrumental Methods ◽  
Electrode Systems ◽  
Averaging Techniques

This paper describes current instrumental methods of obtaining and processing electromyographic data for the study of speech. Methods described include electrode systems, data reduction operations; and computer averaging techniques. The particular problems associated with each method are discussed.

Two Phase PIV Measurements at the Runner Outlet in a Francis Turbine

2003 ◽  
Author(s):  
Monica Sanda Iliescu ◽  
Gabriel Dan Ciocan ◽  
Franc¸ois Avellan
Keyword(s):  
Francis Turbine ◽  
Cavitation Flow ◽  
Two Phase ◽  
Piv Measurements ◽  
Turbine Runner ◽  
Physical Insight ◽  
Complex Phenomena ◽  
Hydro Turbines ◽  
Operating Regimes ◽  
Averaging Techniques

Part load operation of hydro turbines with fixed pitch blades causes complex instable cavitation flow in the diffuser cone. Application of PIV systems provides the opportunity to investigate the flow velocity and turbulent fields in the case of development of cavitation vortex, the so-called turbine rope, at the outlet of a Francis turbine runner. The synchronization of the PIV flow survey with the rope precession allows to apply phase averaging techniques in order to extract both the periodic velocity components and the rope layout. The influence of the turbine setting level on the volume of the cavity rope and its center is investigated, providing a physical insight on the hydrodynamic complex phenomena involved in the development of the cavitation rope at Francis turbine operating regimes.

DIFFUSION APPROXIMATION FOR TRANSPORT PROCESSES WITH GENERAL REFLECTION BOUNDARY CONDITIONS

2006 ◽  
Vol 16 (05) ◽  
pp. 717-762 ◽  
Author(s):  
CRISTINA COSTANTINI ◽  
THOMAS G. KURTZ
Keyword(s):  
Boundary Conditions ◽  
Stochastic Averaging ◽  
Transport Processes ◽  
Collision Kernel ◽  
Diffusion Approximations ◽  
Transport Models ◽  
Scattering Kernel ◽  
Reflection Boundary ◽  
Averaging Techniques ◽  
Number Of Particles

Diffusion approximations are obtained for space inhomogeneous linear transport models with reflection boundary conditions. The collision kernel is not required to satisfy any balance condition and the scattering kernel on the boundary is general enough to include all examples of boundary conditions known to the authors (with conservation of the number of particles) and, in addition, to model the Debye sheath. The mathematical approach does not rely on Hilbert expansions, but rather on martingale and stochastic averaging techniques.

A Stochastic Theory for Nonlinear Ship Rolling in irregular Seas

1982 ◽  
Vol 26 (04) ◽  
pp. 229-245 ◽  
Author(s):  
J. B. Roberts
Keyword(s):  
Markov Processes ◽  
Digital Simulation ◽  
Stochastic Theory ◽  
Simple Expression ◽  
Roll Angle ◽  
Rolling Motion ◽  
Approximate Theory ◽  
Averaging Techniques ◽  
Good Agreement ◽  
Ship Rolling

By a combination of averaging techniques with the theory of Markov processes, an approximate theory is developed for the rolling motion of a ship in beam waves. A simple expression is obtained for the distribution of the roll angle, and is tested by a comparison with a set of digital simulation estimates due to Dalzell. Good agreement is obtained over a realistic range of damping values.

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