Protein dynamics: comparison of simulations with inelastic neutron scattering experiments

1991 ◽  
Vol 24 (3) ◽  
pp. 227-291 ◽  
Author(s):  
J. C. Smith

To deepen our understanding of the principles determining the folding and functioning of globular proteins the determination of their three-dimensional structures must be supplemented with the characterization of their internal motions. Although dynamical events in proteins occur on time-scale ranging from femtoseconds to at least seconds, the physical properties of globular proteins are such that picosecond (ps) time-scale motions make a particularly important contribution to the internal fluctuations of the atoms from their mean positions.

2021 ◽  
Vol 103 (14) ◽  
Author(s):  
V. K. Bhartiya ◽  
S. Hayashida ◽  
K. Yu. Povarov ◽  
Z. Yan ◽  
Y. Qiu ◽  
...  

2021 ◽  
Vol 2 (4) ◽  
pp. 5081-5093
Author(s):  
Patricio Feijoo Calle ◽  
Elizabeth Brito Verdezoto

En este trabajo se propone una metodología sencilla y de aplicación práctica en campo para la determinación aproximada de la Resistencia a la Compresión Simple (RCS) en rocas, propiedad o característica que es importante en minería, ya que mediante la misma, se ejecutan análisis para la valoración de factores de seguridad y estabilidad y/o posibles sistemas de fortificación en las obras o estructuras mineras, a más de que la caracterización de la RCS es también influyente en el uso de explosivos para la explotación o extracción de materiales de una cantera o mina. Esta estimación se la propone en base a la determinación de las siguientes tres propiedades de la roca, que en esta investigación las denominamos densidad, porosidad y absorción “en mina”. Estas propiedades físicas se las puede obtener de una forma simple, pero metódica y en este trabajo se han ejecutado ensayos sobre un mismo material o roca proveniente de la zona de Cojitambo, provincia del Cañar (Ecuador) y sobre una base de 60 muestras o probetas. Los resultados obtenidos permiten una correlación entre las propiedades antes descritas y la RCS, a más que se ha estructurado una metodología de cálculo para el objetivo planteado.   This work proposes a simple methodology and practical application in the field for the approximate determination of the Unconfined Compressive Strength (UCS) in rocks, property or characteristic that is important in mining, since through it analyzes are carried out to the assessment of security and stability factors and/or possible fortification systems in the works or mining structures, in addition to the characterization of the UCS is also influential in the use of explosives for the exploitation or extraction of materials from a quarry or mine. This estimate is proposed based on the determination of the following three properties of the rock, which in this investigation we call density, porosity and absorption “in mine”. These physical properties can be obtained in a simple, but methodical way and in this work, tests have been carried out on the same material or rock from the Cojitambo area, Cañar province (Ecuador) and on the basis of 60 samples or test tubes. The results obtained allow a correlation between the properties described above and the UCS, in addition to a calculation methodology for the proposed objective.


2000 ◽  
Vol 33 (4) ◽  
pp. 1023-1030 ◽  
Author(s):  
M. Ohler ◽  
M. Sanchez del Rio ◽  
A. Tuffanelli ◽  
M. Gambaccini ◽  
A. Taibi ◽  
...  

Section topographs recorded at different spatial locations and at different rocking angles of a highly oriented pyrolytic graphite (HOPG) crystal allow three-dimensional maps of the local angular-dependent scattering power to be obtained. This is performed with a direct reconstruction from the intensity distribution on such topographs. The maps allow the extraction of information on local structural parameters such as size, form and internal mosaic spread of crystalline domains. This data analysis leads to a new method for the characterization of mosaic crystals. Perspectives and limits of applicability of this method are discussed.


2018 ◽  
Vol 20 (42) ◽  
pp. 27059-27068 ◽  
Author(s):  
Hossein Eslami ◽  
Parvin Sedaghat ◽  
Florian Müller-Plathe

Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented.


2004 ◽  
Vol 18 (08) ◽  
pp. 1119-1159 ◽  
Author(s):  
BORIS V. FINE

The long-time behavior of the infinite temperature spin correlation functions describing the free induction decay in nuclear magnetic resonance and intermediate structure factors in inelastic neutron scattering is considered. These correlation functions are defined for one-, two- and three-dimensional infinite lattices of interacting spins, both classical and quantum. It is shown that, even though the characteristic time-scale of the long-time decay of the correlation functions considered is non-Markovian, the generic functional form of this decay is either simple exponential or exponential multiplied by cosine. This work contains (i) the summary of the existing experimental and numerical evidence of the above asymptotic behavior; (ii) theoretical explanation of this behavior; and (iii) semi-empirical analysis of various factors discriminating between the monotonic and the oscillatory long-time decays. The theory is based on a fairly strong conjecture that, as a result of chaos generated by spin dynamics, a Brownian-like Markovian description can be applied to the long-time properties of ensemble average quantities on a non-Markovian time-scale. The formalism resulting from that conjecture can be described as "correlated diffusion in finite volumes."


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