Summary Compute biological assembly from coordinates with a python script. Symmetry X-ray crystallography solved the mathematical problem to provide 3D (cartesian) coordinates but the resulting “asymmetric unit cell” does not necessarily represent the biological structure. The Protein Data Bank (PDB) now provides options to download the biological entity, which can contain a lesser number than …
Summary PyMOL command scripts are available natively and within Docker images. PyMOL Scripts PyMOL offers a very easy-to-use graphical user interface (GUI) to manipulate loaded molecule, and alter the appearance and coloring options. However, while this is easy, it is not the “best way” to use PyMOL if one wants to be able to reproduce …
Summary Computing a PNG image for each of 1,000 PDB files as a cartoon, color-coded by B factor. PyMOL without GUI PyMOL is routinely used by Biologists to illustrate molecules, using the graphical user interface (GUI.) However, there are situations where it may be beneficial to run PyMOL without using the mouse. I recently computed …
PyMOL Stereo viewing PyMOL can display stereo in many ways. Unless special equipment is available, the method is to split the PyMOL 3D view area in two with the command stereo on (and stereo offto turn it off.) The alternative is to use the menu cascade: Display > Stereo. However, there are 2 ways …
I previously wrote a small booklet using PyMOL to illustrate PyMOL scripting methods and highlight some SARS-CoV-2 (COVID-19) protein structures. (See Blog titled: Covid-19 Coloring Book and PyMOL scripts book) These protein structures are explored closely in the following movie. The video below depicts COVID-19 protein structures with a scientific, biochemistry oriented voice over text. …
PyMOL is a great program that runs natively on all 3 major platforms. However, I wanted to use a docker image that allegedly can run PyMOL (albeit an older version 1.8.2.) The reason might not be apparent at first but while the 3D interactivity would be slow, there can be other reason such a contraption …
Summary: The Biochem 660 PyMOL tutorial book has been split in 4 PDFs for easier read and download: Preamble For many years I participated in the teaching of Prof. Ann Palmenberg classes, in particular teaching about molecular graphics on the Desktop at a time when computer use in the classroom was not yet preeminent. This …