Presentations in Protein Explorer (PiPE)

 
What are Molecular Structure Presentations?

Molecular structure presentations or tutorials generally consist of a series of author-chosen views of a molecule accompanied by explanatory text and color keys. Interactive presentations, in which the user can rotate each three-dimensional rendering of the molecule using free software, were pioneered by David Richardson with his kinemages in 1992, by Eric Martz using RasMol in 1995, and by Tim Maffett, Henry Rzepa and David Marcy using MDL Chime in 1996.

More recently, bioinformatics databases or software may display results as an annotated molecular structure image. Examples include the National Center for Biotechnology Information's Macromolecular Structure Database (using Cn3D), the automated comparative modeling server SWISS-MODEL (using SwissPDB-Viewer also called DeepView), and XDomView (domain and exon visualization with Chime). None of the foregoing use Protein Explorer. Several structure or structure calculation databases use generic Protein Explorer (PE) to display results without any customized annotation within PE. The first to use a true Presentation in PE (PiPE) is ConSurf (identification of evolutionarily conserved patches).

Hundreds of educational presentations or tutorials on macromolecular structure are now available on the Internet, most indexed at the World Index of Molecular Visualization Resources. Most of these depend upon the RasMol-derived browser plug-in MDL Chime, first available in 1996. For presentations, Chime has several important advantages over RasMol.
 
Why put presentations inside Protein Explorer?

Limitations of traditional presentations.

Nearly all of the molecular structure presentations authored prior to 2004 suffer from the limitation of being constrained to the the author's viewpoint. In order to visualize aspects of the molecule not explicitly addressed by the author, one must obtain the molecular structure data (atomic coordinate file or PDB identification code, too often not made evident by the author) and then start anew using a separate molecular visualization software package. Because of the extra time and specialized skills involved, few of those who could benefit actually do this.

Most presentations authored before 2004 cannot be downloaded for off-line use, or modification by users. Because many educators do not have convenient (or any) access to the Internet in their class rooms, this precludes them from using such tutorials to illustrate lectures.

Advantages of having presentations within Protein Explorer.

The first advantage of having a molecular structure presentation displayed within Protein Explorer (PE) is that this makes it much easier to explore beyond the views offered by the author of the presentation. Whenever an author-designed image raises a structural question not addressed explicitly in the presentation, tools are immediately at hand to answer the question. Simple questions may be answered using Protein Explorer's standard cluster of convenience buttons within the presentation control panel. These make it unnecessary to remember special tricks or commands to zoom, center a moiety of interest, start or stop spining, change the background from white to black, hide or display water or ligands, display secondary structure, or see inside a structure with a cross-sectional (slab) view. To address more challenging structural questions, the user can move seamlessly into QuickViews or other control panels in Protein Explorer in order to visualize the answers.

As with any general purpose molecular visualization software, it takes some time to learn how to use Protein Explorer -- but having done so, one can begin personalized exploration immediately, starting with any view in the presentation. And at any time, one can return to the presentation.

The second advantage of putting presentations within Protein Explorer is that this renders them downloadable by all, with no extra effort on the part of the author of the presentation or tutorial.
 
How do you construct a Presentation in Protein Explorer (PiPE)?

Overview

First, be sure you are using the most recent version of Protein Explorer. Protein Explorer was first released in 1998, with version 1.0 being offered in 1999. Several enhanced releases have been made available each subsequent year. The first version that supports Presentations in Protein Explorer (PiPE) was released in 2003 (version 2.3 alpha). The most recent version will always be available at

    Before you start:

  1. Familiarize yourself with the Design Guidelines. The PiPE Template automatically follows some of these (for example, dynamically adjustable font sizes), and makes it easier to follow others (for example, by providing standard color keys).
  2. Download and install the most recent version of PE, available from proteinexplorer.org.

    A PiPE consists of a series of molecular views and explanations prepared by its author. Typically, there is a button that displays each view. Authoring each view involves the following steps:

  3. Using Protein Explorer, obtain the view desired.
  4. Save a command script to generate the desired view using Protein Explorer's Script Recorder.
  5. Install your command script in a button using the PiPE template.
  6. Provide a description and color key for your view.

    When the buttons and descriptions are completed:

  7. Place a copy of PE's standard cluster of convenience buttons between every few molecular view-buttons.
  8. Optionally, you may put your PiPE on a server to make it available through the Internet. This automatically makes it downloadable as well as viewable.

As you will see when you get to the details (below), all the code needed to generate the series of views in a PiPE (Chime command scripts, HTML, and javascript) is stored within the PDB file to which these views apply. This means that when you download this customized PiPE-containing PDB file, you get the presentation or tutorial as well as the molecule. Chime, and thus Protein Explorer, has a built-in mechanism for downloading any PDB file it is displaying.

Details

Detailed, step-by-step instructions and a template are provided in a separate document,
Contruction of Presentations in Protein Explorer (PiPE).