Three-Dimensional Representations of Contour Maps

1998 ◽  
Vol 23 (1) ◽  
pp. 22-41 ◽  
Author(s):  
Margaret Lanca
Keyword(s):  
Three Dimensional ◽  
Contour Maps

Computational Atom-based Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) Model for Predicting Anti-Dengue Agents

2021 ◽  
Vol 16 (10) ◽  
pp. 50-58
Author(s):  
Ali Qusay Khalid ◽  
Vasudeva Rao Avupati ◽  
Husniza Hussain ◽  
Tabarek Najeeb Zaidan
Keyword(s):  
Dengue Fever ◽  
Three Dimensional ◽  
3D Qsar ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Contour Maps ◽  
Structure Activity ◽  
Bioactive Ligands

Dengue fever is a viral infection spread by the female mosquito Aedes aegypti. It is a virus spread by mosquitoes found all over the tropics with risk levels varying depending on rainfall, relative humidity, temperature and urbanization. There are no specific medications that can be used to treat the condition. The development of possible bioactive ligands to combat Dengue fever before it becomes a pandemic is a global priority. Few studies on building three-dimensional quantitative structure-activity relationship (3D QSAR) models for anti-dengue agents have been reported. Thus, we aimed at building a statistically validated atom-based 3D-QSAR model using bioactive ligands reported to possess significant anti-dengue properties. In this study, the Schrodinger PhaseTM atom-based 3D QSAR model was developed and was validated using known anti-dengue properties as ligand data. This model was also tested to see if there was a link between structural characteristics and anti-dengue activity of a series of 3-acyl-indole derivatives. The established 3D QSAR model has strong predictive capacity and is statistically significant [Model: R2 Training Set = 0.93, Q2 (R2 Test Set) = 0.72]. In addition, the pharmacophore characteristics essential for the reported anti-dengue properties were explored using combined effects contour maps (coloured contour maps: blue: positive potential and red: negative potential) of the model. In the pathway of anti-dengue drug development, the model could be included as a virtual screening method to predict novel hits.

The structure of haemoglobin. IX. A three-dimensional Fourier synthesis at 5.5 Å resolution: description of the structure

1962 ◽  
Vol 265 (1321) ◽  
pp. 161-187 ◽  
Keyword(s):  
Tertiary Structure ◽  
Three Dimensional ◽  
Sperm Whale ◽  
Anomalous Scattering ◽  
Fourier Synthesis ◽  
Human Haemoglobin ◽  
Contour Maps ◽  
To Come ◽  
Polypeptide Chains ◽  
Sperm Whale Myoglobin

The electron density distribution in the unit cell is calculated at intervals of approximately 2Å and plotted in a series of sections parallel to (010). The contour maps show that haemoglobin consists of four subunits in a tetrahedral array. The subunits are identical in pairs in accordance with the twofold symmetry of the molecule. The two pairs are very similar in structure, and the members of each pair closely resemble the molecule of sperm-whale myoglobin. The four haem groups lie in separate pockets at the surface of the molecule. The positions of the iron atoms are confirmed by comparison of observed and calculated anomalous scattering effects, which also serve to determine the absolute configuration of the molecule. The four subunits found by X-ray analysis correspond to the four polypeptide chains into which haemoglobin can be divided by chemical methods. In horse haemoglobin the amino acid sequence within these chains is still partly unknown, but in human haemoglobin it has already been determined. Comparison of this sequence with the tertiary structure of the chains as now revealed in horse haemoglobin and with the atomic model of sperm-whale myoglobin recently obtained by Kendrew and his collaborators shows many interesting relations. Prolines appear to come where the chains turn corners or where their configuration is known to be non-helical. On the other hand, the chains also have corners which contain no proline. Certain residues appear to be structurally vital, because they appear in identical positions in myoglobin and in the two chains of haemoglobin, while in other parts of the molecule a wide variety of different side-chains appears to be allowed.

scholarly journals The Ionisation Structure of IC 418

1978 ◽  
Vol 76 ◽  
pp. 163-163
Author(s):  
P.D. Atherton ◽  
T.R. Hicks ◽  
N.K. Reay ◽  
S.P. Worswick
Keyword(s):  
Planetary Nebula ◽  
Three Dimensional ◽  
Gas Distribution ◽  
Contour Maps

Isophotal contour maps pröduced from monochromatic electronographic exposures of the low excitation planetary nebula IC 418 are interpreted in terms of a three-dimensional non-spherical gas distribution.

The Influence of Aspect Ratio on Incompressible, Turbulent Flows From Rectangular Slots

1980 ◽  
Vol 31 (4) ◽  
pp. 285-305 ◽  
Author(s):  
G.F. Marsters ◽  
J. Fotheringham
Keyword(s):  
Aspect Ratio ◽  
Turbulent Flows ◽  
Turbulence Intensity ◽  
Three Dimensional ◽  
Thin Plates ◽  
Shear Stresses ◽  
Mean Velocity ◽  
Contour Maps ◽  
Velocity Decay ◽  
Spreading Rates

SummaryJets issuing from rectangular slots cut in thin plates exhibit some unusual features, including unequal spreading rates in the spanwise and transverse directions, the appearance of velocity peaks near the “ends” of the jet and changing rates of centreline velocity decay in the downstream direction. This study examines the effects of aspect ratio on such flows. The flow field has been investigated using both total head tubes and hot wire anemometry. The results are presented in the form of three-dimensional plots of total pressure and contour maps of constant velocity, streamwise turbulence intensity and the Reynolds shear stresses. The decay of mean velocity and stream-wise turbulence intensity along the centreline are presented. The rates of spanwise spreading and the location of the velocity peaks at various downstream stations are discussed. If the aspect ratio is small enough, spanwise peaks in the mean velocity distribution are suppressed.

scholarly journals Proposed methodology for measurement, survey and assessment of vertical deformation of structures

2016 ◽  
Vol 34 (3) ◽  
pp. 276-296 ◽  
Author(s):  
Jonathan Ruiz-Jaramillo ◽  
Emilio Mascort-Albea ◽  
Antonio Jaramillo-Morilla
Keyword(s):  
Three Dimensional ◽  
Outcome Analysis ◽  
Vertical Deformation ◽  
Surface Mapping ◽  
Content Type ◽  
Contour Maps ◽  
Survey Results ◽  
Increasing Demand ◽  
High Level ◽  
Inspection Techniques

Purpose – Growing awareness of the importance of preserving the built environment has created an increasing demand for experts capable of performing building inspections to ensure a high level of preservation. Technical surveys include a set of procedures and tests that have become essential tools providing the necessary knowledge required for maintenance, preservation and improvement of buildings. The paper aims to discuss these issues. Design/methodology/approach – Within this set of inspection techniques, this paper presents a method developed to produce vertical deformation plans from the levelling data obtained from different floors of a building. It also explains how to perform accurate levelling and an outcome analysis to provide displacement maps. Thus, based upon obtained measurements, it is possible to achieve 2D contour maps and three-dimensional (3D) surface mapping by means of specialized software that is typically used for cartographic and territorial analysis. Findings – The developed methodology provides easier analysis of the deformation of buildings and structures. Consequently, the method produces relatively accurate outcomes that are sufficient to make a proper assessment that facilitates the diagnostic and decision-making process. The case studies analysed show the applicability and usefulness of the procedure. Originality/value – This sustainable and non-destructive system is an essential instrument for providing valuable and useful information to the specialist. The 2D/3D graphical data displays enable easier analysis of survey results, also aiding comprehension of these results in the context of liability claims.

MORPHOLOGICAL STUDY OF GEOPHYSICAL MAPS BY VIEWING IN THREE DIMENSIONS

Geophysics ◽  
1971 ◽  
Vol 36 (2) ◽  
pp. 396-414 ◽  
Author(s):  
S. Parker Gay
Keyword(s):  
Optical System ◽  
Morphological Study ◽  
Three Dimensional ◽  
Polarized Light ◽  
Three Dimensions ◽  
Aerial Photographs ◽  
Texture Recognition ◽  
Contour Map ◽  
Contour Maps ◽  
One Step

Stereo pairs of contour maps may be constructed by a process analogous to, but the inverse of, the process used to make contour maps from stereo pairs of aerial photographs. This construction can be carried out either manually or with computer plotting devices. The contoured stereo pairs are then viewed in three dimensions by a variety of methods: with lens or mirror stereoscopes, with bicolor anaglyphs in drafted, printed, or projected form, or by polarized light methods. Preferred techniques at present are 1) 5‐inch wide prints viewed by the mirror stereoscope, and 2) anaglyphic rear projection on a 3×4 ft screen. The advantages of studying complex contour maps in three dimensions are striking. The entire morphology of the map may be studied rapidly by the human optical system, the latter carrying out such functions as trend filtering, wavelength filtering, form and texture recognition, and location of linears almost simultaneously. Important features that are missed or seen with difficulty on the flat contour map become obvious in a three‐dimensional view, and may be studied further in detail by manual or computer techniques. The method appears to be a significant interpretational breakthrough, bringing us one step closer to a total interpretation, wherein all observable map features are correlated with their geological causes.

Protein chemical shift analysis: a practical guide

1998 ◽  
Vol 76 (2-3) ◽  
pp. 153-163 ◽  
Author(s):  
David S Wishart ◽  
Alex M Nip
Keyword(s):  
Chemical Shift ◽  
Selection Criteria ◽  
Three Dimensional ◽  
Random Coil ◽  
Chemical Shift Prediction ◽  
Contour Maps ◽  
Shift Analysis ◽  
Protein Chemical Shift ◽  
Chemical Shift Analysis ◽  
Heteronuclear Chemical Shift

Proper protein chemical shift analysis requires careful experimental measurements and the implementation of standardized referencing procedures. In this article we outline the steps necessary to ensure proper chemical shift referencing and the selection criteria for choosing appropriate "random coil" amino acid chemical shift values for predicting, comparing, and assigning 1H, 13C, and 15N resonances in proteins. By making use of these standardized conditions we demonstrate how several recently developed methods, namely homologous assignment techniques and empirical chemical shift contour maps (or hypersurfaces), can significantly improve the accuracy of chemical shift prediction for 1H, 13C, and 15N nuclei. In addition to illustrating the potential utility of chemical shift prediction, we also outline procedures for identifying secondary structure elements through heteronuclear chemical shift analysis and further demonstrate how empirical shift contour maps can actually be used to refine, and more importantly generate, reasonably good three-dimensional protein structures.Key words: NMR, chemical shift, prediction, structure, protein.

scholarly journals A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness

Polymers ◽  
2020 ◽  
Vol 12 (9) ◽  
pp. 1942
Author(s):  
Haigang Zhang ◽  
Chengji Zhao ◽  
Hui Na
Keyword(s):  
Flame Retardancy ◽  
Evaluation Method ◽  
Comprehensive Evaluation ◽  
Ideal Point ◽  
Three Dimensional ◽  
3D Qsar ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Point Method ◽  
Contour Maps

The addition of plasticizers makes plastics flammable, and thus, poses a potential risk to the environment. In previous researches, plasticizers with flame retardancy had been synthesized, but their eco-friendliness had not been tested or described. Thus, in this paper, eco-friendliness plasticizers with flame retardancy were designed based on phthalic acid esters (PAEs), which are known as common plasticizers and major plastic additives. For a comprehensive analysis, such as flammability, biotoxicity, and enrichment effects, 17 PAEs’ comprehensive evaluation values were calculated based on the ideal point method. Further, a multi-effect three-dimensional quantitative structure-activity relationship (3D-QSAR) model of PAEs’ flammability, biotoxicity and enrichment effects was constructed. Thus, 18 dimethyl phthalate (DMP) derivatives and 20 diallyl phthalate (DAP) derivatives were designed based on three-dimensional contour maps. Through evaluation of eco-friendliness and flammability, six eco-friendly PAE derivatives with flame retardancy were screened out. Based on contour maps analysis, it was confirmed that the introduction of large groups and hydrophobic groups was beneficial to the simultaneous improvement of PAEs’ comprehensive effects, and multiple effects. In addition, the group properties were correlated significantly with improved degrees of the comprehensive effects of corresponding PAE derivatives, confirming the feasibility of the comprehensive evaluation method and modified scheme.

Detection and comparison of breast shape variation among different three-dimensional body scan conditions: nude, with a structured bra, and with a soft bra

2019 ◽  
Vol 89 (21-22) ◽  
pp. 4595-4606 ◽  
Author(s):  
Jie Pei ◽  
Jintu Fan ◽  
Susan P Ashdown
Keyword(s):  
Regression Models ◽  
Breast Tissue ◽  
Three Dimensional ◽  
Shape Variation ◽  
Breast Asymmetry ◽  
Spider Web ◽  
Contour Maps ◽  
Breast Shape ◽  
3D Scans ◽  
The Impact

To investigate the effect of structured bras and soft bras on breast shape, 46 female participants (Caucasian, BMI < 30, aged 18–45) were recruited for three-dimensional (3D) scanning. Participants were scanned in three conditions: wearing a provided structured bra, a provided soft bra, and nude. The impact of the bras on breast asymmetry was quantitatively studied. The change in breast shape and position from the nude condition to the condition when shaped by the bras was also explored. Contour maps that show the topographic shapes of the scans were generated to analyze these comparisons. Thirty-five measurements were extracted from spider web structures that were derived from the contour maps, and were used for statistical analysis. Eight measurements were found to be especially indicative of the shape variations introduced by the bras. Regression models were built to predict the in-bra shape given only the nude breast shape. Lastly, heat maps that visualize the shape variations from the nude-to-bra condition via colors were plotted on the surfaces of the 3D scans of the participants in bras, and were used for qualitative analysis. This study is helpful in understanding how bras interact with breast tissue, and can provide useful information for the improvement of bra designs for enhanced fitting or desired shaping effects.

scholarly journals An Improved Method for Predicting the Greenfield Stratum Movements Caused by Shield Tunnel Construction

2019 ◽  
Vol 9 (21) ◽  
pp. 4522 ◽  
Author(s):  
Tan ◽  
Zhang ◽  
Zhang ◽  
Zhu ◽  
Tu
Keyword(s):  
Three Dimensional ◽  
Elastic Half Space ◽  
Shield Tunnel ◽  
Theoretical Formula ◽  
Tunnel Construction ◽  
Underground Structures ◽  
Underground Engineering ◽  
Shield Tunneling ◽  
Deep Soil ◽  
Contour Maps

Shield tunneling is becoming the preferred construction scheme for metro construction because of its advantages of fast construction speed and small disturbance. However, limited by process defects, the stratum movements induced by the construction of shield tunnels still affects the safety of nearby underground structures and aboveground buildings. Therefore, the reliable prediction of stratum movements is important. Described in this paper is an analysis method of the Greenfield stratum movements (Greenfield is an area of land that has not yet had buildings on it, stratum movements means the movement of various soil layers) caused by shield tunnel construction combining an elastic half-space model of mirror source–sink method with the use of modified analytical method. Based on the theoretical formula in this paper, not only can the curve of surface settlement trough be calculated, but also the three-dimensional displacement field of deep soil can be obtained. By comparing vertical and horizontal contour maps of Greenfield stratum movements, good consistency between theoretical formula results and centrifugal test results are shown. This solves the defects and limitations of existing two-dimensional formulas; furthermore, based on this, it is convenient to evaluate the effect on the other skewed underground structures through the elastic foundation beam and other similar methods; therefore, this paper can provide a wide guidance and service for the design and construction of underground engineering in the future.

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