A render of data from real molecular dynamics simulations. You’ve got a cholesterol molecule (light blue, centre) binding to the human glycine transporter 2 (grey) inside a messy mixture of flexible phospholipids (bright colours), and more rigid sterols (blue).

Photograph: Ada Quinn

@photography
#nanophotography
#chemistry

@appassionato @photography do you also have an animated gif (or so) for the MD?

@egonw

Nope, sorry.

@appassionato okay, thanks. it's a nice view, even static

@egonw

Some articles on the subject:

https://www.nature.com/collections/gfiffaigef

(Molecular Dynamics Simulations)

Molecular Dynamics simulations and Computational methods in Life Science

In this collection we highlight articles that have focused on the use of molecular dynamics and computational methods to advance research in Life Science ...

Nature

@egonw

Here's a 31 second video of MD simulation introduction with emphasis on long MD simulation to study the ligand binding behavior and stability of interactions.

https://www.youtube.com/watch?v=vufzqrk2wpQ

Molecular Dynamic Simulation.

YouTube
@appassionato one question, some time ago, a UK researcher claimed that our idea of protein in membranes overestimates how far proteins are apart from each other. What do the modern simulations say about that? is there a minimum distance between proteins in membranes for them to work well?

@egonw This may shed some light:

Principles and Applications of Biological Membrane Organization

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7299165/

Principles and Applications of Biological Membrane Organization

Many critical biological events, including biochemical signaling, membrane traffic, and cell motility, originate at membrane surfaces. Each such event requires that members of a specific group of proteins and lipids rapidly assemble together at a specific ...

PubMed Central (PMC)