Table with links to examples and demo videos from PeerJ Computer Science 2020

 

Figure 2
2A (R) and (S) 2-bromo-butane, small molecule exported from VMD
2B PDB entries 1vyq and 1fjl exported from VMD
2C Bacteriophage attached to host membrane from EDMB 9010, exported from VMD
2D Xray electron density and modeled peptide from PDB 3hyd, exported from VMD as an interactive app
2E Frontier molecular orbitals of BH3 and NH3, exported from VMD as an interactive app
2F An amphipathic protein alpha helix
2G Load any molecule in PDB format - [Video]

Figure 3

3A

Two small molecules, with clash detection and emulation of proton transfer - [Video]
Variation for phones, that vibrates upon clashes [Link] - [Video]

3B Emulation of a Diels-Alder reaction - [Video with explanations] - [Video update with better graphics]
3C On-the-fly calculation of pseudocontact shifts - [Video]

Figure 4
4A SAXS profile of two interacting proteins - [Video with explanations] - [Video update with better graphics]
4B-C Mapping of contact predictions between two proteins

Figure 5
5A-C Two proteins joined by a highly flexible linker - [Video] - [Video update with better graphics]

 

Other examples

Proton transfer between two small molecules [Link] - [Video]
A coated gold nanoparticle [Link] - [Video]
Dock peptides into electron density (by L. Krapp, EPFL) [Link] - [Video]
Dock protein onto DNA (by L. Krapp, EPFL) [Link] - [Video]
Examples by R. Rasia (IBR, Argentina) [Link]


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