Biomolecular simulation: historical picture and future perspectives

2008 ◽  
Vol 36 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Wilfred F. van Gunsteren ◽  
Jožica Dolenc
Keyword(s):  
Experimental Data ◽  
Time Series ◽  
Computer Simulation ◽  
Intellectual Property ◽  
Molecular Models ◽  
Biological Chemistry ◽  
Future Perspectives ◽  
Biomolecular Systems ◽  
Observable Quantity ◽  
Biomolecular Simulation

Over the last 30 years, computation based on molecular models is playing an increasingly important role in biology, biological chemistry and biophysics. Since only a very limited number of properties of biomolecular systems are actually accessible to measurement by experimental means, computer simulation complements experiments by providing not only averages, but also distributions and time series of any definable, observable or non-observable, quantity. Biomolecular simulation may be used (i) to interpret experimental data, (ii) to provoke new experiments, (iii) to replace experiments and (iv) to protect intellectual property. Progress over the last 30 years is sketched and perspectives are outlined for the future.

Correlation in the heart rate data

1998 ◽  
Vol 2 ◽  
pp. 141-148
Author(s):  
J. Ulbikas ◽  
A. Čenys ◽  
D. Žemaitytė ◽  
G. Varoneckas
Keyword(s):  
Nonlinear Dynamics ◽  
Experimental Data ◽  
Heart Rate ◽  
Time Series ◽  
Cardiovascular Function ◽  
Statistical Properties ◽  
Rate Data ◽  
Heart Rate Data ◽  
Dynamical Nature ◽  
Analysis Of Time Series

Variety of methods of nonlinear dynamics have been used for possibility of an analysis of time series in experimental physiology. Dynamical nature of experimental data was checked using specific methods. Statistical properties of the heart rate have been investigated. Correlation between of cardiovascular function and statistical properties of both, heart rate and stroke volume, have been analyzed. Possibility to use a data from correlations in heart rate for monitoring of cardiovascular function was discussed.

scholarly journals Numerical and experimental investigations of steel-concrete beams with thin-walled section

Vestnik MGSU ◽  
2019 ◽  
pp. 22-32
Author(s):  
Farit S. Zamaliev
Keyword(s):  
Experimental Data ◽  
Computer Simulation ◽  
Strain State ◽  
Concrete Beams ◽  
Concrete Structures ◽  
Stress Strain ◽  
Stress Strain State ◽  
Numerical Studies ◽  
Field Samples ◽  
Thin Walled

Introduction. Conducted is to the evaluation of the stress-strain state of the steel-concrete beams with thin-walled section. In recent times, steel-reinforced concrete structures have become widely used in civilian buildings (beams, slabs, columns). Thin-walled section have not found wide application in steel concrete structures, unlike steel structures. Presents the results of numerical studies of beams consisting of concrete, anchors and steel beams. Two investigating of the location of anchors are given. Numerical investigations are presented of steel-concrete beams with thin-walled section based on numerical studies. Testing procedure and test result are given. Results of calculations, comparison of numerical and experimental studies are presented. Materials and methods. For full-scale experiments, steel I-beams with filling of side cavities with concrete were adopted, screws are used as anchor ties, with varied both the lengths and their location (vertically and obliquely). As steel curved C-shaped steel profiles were used steel profiles from the range of the company “Steel Faces”. ANSYS software package was used for computer modeling. A total of 16 steel concrete beams were considered, for which the results of strength and stiffness evaluation were obtained in ANSYS. Results. The data of the stress-strain state of beams on the basis of computer simulation are obtained. The results are used for the production of field samples. Data of computer simulation are compared with the indicators of field experiments. Conclusions. The stress-strain state of steel-concrete structures was studied on the basis of numerical and experimental data. The proposed calculation method gives good convergence with the experimental data. Anchor connections made from self-tapping screws can be used in studies for modeling in steel-concrete beams structures and other anchor devices, ensuring the joint operation of concrete and steel profiles in structures.

Software Tool for Assessment of Complexity and Variability in Physiological Signals of Respiration

2011 ◽  
Vol 1 (2) ◽  
pp. 28-53
Author(s):  
Ireneusz Jablonski ◽  
Kamil Subzda ◽  
Janusz Mroczka
Keyword(s):  
Complex System ◽  
Experimental Data ◽  
Time Series ◽  
Data Analysis ◽  
Input Signal ◽  
Software Tool ◽  
Point Of View ◽  
Software Implementation ◽  
Physiological Signals ◽  
Event Time

In this paper, the authors examine software implementation and the initial preprocessing of data and tools during the assessment of the complexity and variability of long physiological time-series. The algorithms presented advance a bigger Matlab library devoted to complex system and data analysis. Commercial software is unavailable for many of these functions and is generally unsuitable for use with multi-gigabyte datasets. Reliable inter-event time extraction from input signal is an important step for the presented considerations. Knowing the distribution of the inter-event time distances, it is possible to calculate exponents due to power-law scaling. From a methodology point of view, simulations and considerations with experimental data supported each stage of the work presented. In this paper, initial calibration of the procedures with accessible data confirmed assessments made during earlier studies, which raise objectivity of measurements planned in the future.

Rule of Thumb Modelling of Biofilm Reactors

1990 ◽  
Vol 22 (1-2) ◽  
pp. 405-418 ◽  
Author(s):  
S. Elmaleh
Keyword(s):  
Experimental Data ◽  
Computer Simulation ◽  
Complex Systems ◽  
Flow Pattern ◽  
Zero Order ◽  
Design Tool ◽  
Rule Of Thumb ◽  
Biofilm Reactors ◽  
Number Of Species ◽  
Operational Variables

Biofilm reactors are very complex systems, the modelling of which requires sophisticated kinetic relationships concerning the highest number of species in reaction and computer simulation. In fact, the process engineer needs a rule of thumb method able to predict the output variables after modification of the operational variables. Such a “simplissime” model is derived by considering a plate reactor coated with a biofilm through which the substrates are diffusion transported and eliminated with a zero order intrinsic reaction. When the liquid-biofilm resistance is neglected, conversion depends on one parameter only, the meaning of which can be displayed. Moreover, in many cases, the flow pattern influence can be neglected. This “simplissime” model was shown accurate enough in fitting various experimental data and it can even be used as a design tool.

Analysis of the interaction mechanisms in dynamic mode SFM by means of experimental data and computer simulation

1998 ◽  
Vol 66 (7) ◽  
pp. S885-S889 ◽  
Author(s):  
B. Anczykowski ◽  
J.P. Cleveland ◽  
D. Krüger ◽  
V. Elings ◽  
H. Fuchs
Keyword(s):  
Experimental Data ◽  
Computer Simulation ◽  
Dynamic Mode ◽  
Interaction Mechanisms

scholarly journals Simulation of Ingotless Rolling-Extruding of Rods from Alloy of Al-Zr System and Investigating into their Properties

2020 ◽  
Vol 837 ◽  
pp. 3-8
Author(s):  
Vadim Bespalov ◽  
Sergey Sidelnikov ◽  
Ruslan Sokolov ◽  
Alexander Chumak ◽  
Denis Voroshilov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Mechanical Properties ◽  
Computer Simulation ◽  
Software Package ◽  
Processing Parameters ◽  
Process Conditions ◽  
Laboratory Unit ◽  
Deformation Parameters ◽  
3D Software ◽  
Deform 3D

Computer simulation of the process of ingotless rolling-extruding (IRE) of aluminum alloy rods with a content of 0.15% zirconium in the Deform 3D software package performed. The temperature, speed and deformation parameters of the treatment of the investigated alloy determined under different process conditions. To check the adequacy of the models, rod samples were made on a CRE-200 laboratory unit at specified processing parameters. Using the Deform 3D software package, the forces acting on the rolls and the extruding die during the IRE determined and their comparison with tensometric experimental data presented. The mechanical properties, electrical resistivity of semi-finished products after processing by the method of ingotless rolling-extruding and for conditions of their heating to 230 °C investigated. Technological recommendations for the manufacture of deformed semi-finished products using the method of ingotless rolling-extruding are proposed.

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