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Molecular Models02:00

Molecular Models

42.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

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Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
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Bar Graph01:07

Bar Graph

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A bar graph is also called a bar chart and consists of bars that are separated from each other. It either uses horizontal or vertical bars to show comparisons among categories. The bars can be rectangles, or they can be rectangular boxes (used in three-dimensional plots). One axis of the graph represents the specific categories being compared, and the other axis shows a discrete value. In this graph, the length of the bar for each category is proportional to the number or percent of individuals...
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Multiple Bar Graph01:07

Multiple Bar Graph

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As the name suggests, a multiple bar graph is the same as a bar graph but has multiple bars to depict relationships between different data values. One can include as many parameters as possible. However, each parameter must have the same unit of measurement.
Each bar or column in the multiple bar graph represents a data value. These graphs are used primarily in interrelating two or more sets of data. The categories of different kinds of data are listed along the horizontal or x-axis, whereas...
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Ladder Diagrams: Acid–Base Equilibria01:32

Ladder Diagrams: Acid–Base Equilibria

1.6K
Understanding the chemistry between the reagents is necessary for performing any experiment. To this end, scientists have designed a tool called a ladder diagram, which is a graphical representation that helps illustrate the chemistry of a system.
A ladder diagram for acid-base equilibria consists of a vertical axis that represents pH and horizontal bars (steps on the ladder) that help position all the pKa values in the system. At equilibrium, the pH value of the system corresponds to one of...
1.6K
pV-Diagrams01:18

pV-Diagrams

5.0K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
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Related Experiment Video

Updated: Nov 23, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.9K

Chemical graph generators.

Mehmet Aziz Yirik1, Christoph Steinbeck1

  • 1Friedrich Schiller Universität Jena, Institute for Inorganic and Analytical Chemistry, Jena, Germany.

Plos Computational Biology
|January 5, 2021
PubMed
Summary

Chemical graph generators are software tools for creating chemical structure representations. These cheminformatics tools are vital for drug design, molecular property prediction, and computer-assisted structure elucidation in computational biology.

Area of Science:

  • Cheminformatics
  • Computational Biology

Background:

  • Chemical graph generators are software packages essential for representing chemical structures computationally.
  • Their development is a key research area within cheminformatics.

Purpose of the Study:

  • To highlight the diverse applications of chemical graph generators.
  • To underscore their relevance in modern computational research fields.

Main Methods:

  • N/A - This abstract describes a field of software development and its applications, not a specific study with methods.

Main Results:

  • Chemical graph generators are utilized in virtual library generation for drug design.
  • They are applied in molecular design for specified properties (inverse Quantitative Structure-Activity/Property Relationships - QSAR/QSPR).

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  • These generators also support organic synthesis design, retrosynthesis, and computer-assisted structure elucidation (CASE).
  • Conclusions:

    • Computer-assisted structure elucidation (CASE) systems are regaining importance for analyzing unknown compounds.
    • This is particularly relevant in computational metabolomics, a growing area of computational biology.