Introduction to molecular visualization: Difference between revisions

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''Molecular visualization'' means looking at molecular models in order to explore and understand them. Molecular visualization does not necessarily involve ''molecular modeling'', which means creating molecular models, or changing the composition or configurations of existing models. Here we will be dealing primarily with models of macromolecules (protein, DNA, RNA, or their complexes).
''Molecular visualization'' means looking at molecular models in order to explore and understand them. Molecular visualization does not necessarily involve ''molecular modeling'', which means creating molecular models, or changing the composition or configurations of existing models. Here we will be dealing primarily with models of macromolecules (protein, DNA, RNA, or their complexes).
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==Representations of Molecular Models==
==Representations of Molecular Models==
===Atomic Representations===
===Atomic Representations===
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Atomic representations (displays, renderings) include '''ball-and-stick, stick (wireframe), and spacefilling'''. The 20 amino acids are [http://biomodel.uah.es/en/model3/aa.htm here represented in each of these 3 ways], and also illustrated in this [[Glycine|page about Glycine]]. These representations show positions of atoms and covalent bonds. Such representations are useful for looking at atomic detail, but become too cluttered to be useful for visualizing [[peptides]] or [[chains|protein chains]].
Atomic representations (displays, renderings) include '''ball-and-stick, stick (wireframe), and spacefilling'''. The 20 amino acids are [http://biomodel.uah.es/en/model3/aa.htm here represented in each of these 3 ways], and also illustrated in this [[Glycine|page about Glycine]]. These representations show positions of atoms and covalent bonds. [[Hydrogen in macromolecular models|Hydrogen]], shown
in the images at right, is [[Hydrogen in macromolecular models|often missing]] in crystallographic models. Such representations are useful for looking at atomic detail, but become too cluttered to be useful for visualizing [[peptides]] or [[chains|protein chains]].


''Ball and stick'' is one option in the ''representations'' tab of Proteopedia's [[Scene Authoring Tools]]. Another is ''stick'', also called ''wireframe''.
''Ball and stick'' is one option in the ''representations'' tab of Proteopedia's [[Scene Authoring Tools]]. Another is ''stick'', also called ''wireframe''.
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Simplified representations of the polypeptide backbone or main chain, such as '''[[Backbone_representations|backbone traces or ribbons/cartoons]]''' are very helpful in understanding structure when it comes to large molecules such as proteins, DNA, RNA and their complexes. These representations are available under the ''representations'' tab in Proteopedia's [[Scene Authoring Tools]], as well as in the ''Views'' tab in [[FirstGlance in Jmol]].
Simplified representations of the polypeptide backbone or main chain, such as '''[[Backbone_representations|backbone traces or ribbons/cartoons]]''' are very helpful in understanding structure when it comes to large molecules such as proteins, DNA, RNA and their complexes. These representations are available under the ''representations'' tab in Proteopedia's [[Scene Authoring Tools]], as well as in the ''Views'' tab in [[FirstGlance in Jmol]].
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====Disulfide Bonds====
<table class="wikitable" style="text-align:center;margin: 0px 0px 0px 16px;">
<tr><td width="200">
[[Image:Ss1.png|200px]]
</td><td width="180">
[[Image:Ss2.png|180px]]
</td><td width="180">
[[Image:Ss3.png|180px]]
</td><td width="160">
[[Image:Ss4.png|160px]]
</td><td width="170">
[[Image:Ss5.png|170px]]
</td></tr><tr><td>
Atomic detail of a between-chain disulfide bond in [[9ins]].
<span style="background-color:black;padding:5px 8px 1px 6px;font-size:120%;"><b><font color="#bbb">C</font> <font color="red">O</font> <font color="#58f">N</font> <font color="yellow">S</font></b></span>
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Protein chains
<span style="background-color:black;padding:5px 8px 1px 6px;font-size:110%;"><b><font color="#acb8e2">A</font> <font color="#a0df99">B</font></b></span>
simplified to backbone traces.
</td><td>
[[FirstGlance in Jmol|FirstGlance]] enlarges the sulfur-sulfur bond.
</td><td>
Schematic disulfide bridge connecting ribbon backbones.
</td><td>
Disulfide bridge colored by chain, an option in [[FirstGlance in Jmol|FirstGlance]].
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[[FirstGlance in Jmol]] highlights disulfide bonds in one click (in its ''Tools'' tab), and has
several options for rendering and coloring them.


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==Visualizing Structural Features==
==Visualizing Structural Features==
===Overall Features===
===Overall Features===
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==Obtaining Molecular Models==
==Obtaining Molecular Models==
Methods for searching the [[Protein Data Bank]] for published empirical 3D models are [[Practical_Guide_to_Homology_Modeling#Do_you_need_a_homology_model.3F|explained here]]. ''Empirical models'' are those determined by experimentation, notably [[X-ray diffraction]], [[solution nuclear magnetic resonance]], or cryo-electron microscopy. Empirical models are far more reliable than [[theoretical models]], but one must pay attention to the [[Quality assessment for molecular models|quality of an empirical model]] since some are more reliable than others.
You can browse for molecular models at the [http://atlas.molviz.org Atlas of Macromolecules], the [http://pdb101.rcsb.org/ Molecule of the Month], or [https://web.expasy.org/spotlight/ Protein Spotlight].
 
[[How To Find A Structure]] explains an easy way to find a structure for a protein of interest, and how to choose the best one available when there is more than one. [[Empirical models]] are those determined by experimentation, notably [[X-ray diffraction]], [[solution nuclear magnetic resonance]], or [[electron cryomicroscopy]]. Empirical models are the most reliable, but one must pay attention to the [[Quality assessment for molecular models|quality of an empirical model]] since some are more reliable than others.


Empirical models are available for only a small fraction of all proteins, probably <10%. If an empirical model is not available, the next best thing would be a [[homology model]]. About one third of all proteins can be reliably homology modeled, but homology models have [[Practical_Guide_to_Homology_Modeling#Limitations_of_Homology_Modeling|more uncertainties]] than do empirical models.
Empirical models are available for only a small fraction of all proteins, probably <10%. When an empirical model is not available, [[AlphaFold]] has a proven track record of predicting protein structures correctly from their sequences, using artificial intelligence (AI). [[AlphaFold]] also reliably predicts the confidence of each part of a predicted structure.


==See Also==
==See Also==
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*[[History of Macromolecular Visualization]]
*[[History of Macromolecular Visualization]]
*[[Molecular Sculpture]]
*[[Molecular Sculpture]]
[[Category: Alternate Renderings]]