Questions tagged [structural-biology]

For questions about modeling/predicting the structural of biomolecular entities (e.g. proteins, DNA/RNA, organelles, etc)

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How to control the thickness of lipid bilayer with GROMACS

I was trying to perform lipid bilayer MD for my protein based on GROMACS's Membrane Protein Tutorial. I can successfully orient the protein in the lipid (turquoise) as you can see in the image below: ...
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6 votes
1 answer
211 views

How to show orientation axis in Pymol

Is there a way to show the orientation axis in Pymol? It's something like this in VMD. I much prefer Pymol rendering.
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6 votes
2 answers
166 views

How are diffusion coefficients calculated?

To support my laboratory result, I'm searching for an MD/statistical mechanics approach to predict translational diffusion coefficients in the liquid phase. I'm aiming to describe small peptides and ...
11 votes
2 answers
429 views

Where to find DNA structural atomic coordinates?

I need a code/app/website that can receive a DNA sequence, for instance AATCT, and output a file with the atomic coordinates. I used to do this on this website but the service is no longer working and ...
5 votes
0 answers
64 views

Simulating a circuit diagram for action potential [closed]

Cable theory is a good simulation for the resting potential. It imagines patches of cell membrane lipid bilayer as capacitors and transmembrane ion channels as resistors. But it seems this model is ...
9 votes
1 answer
282 views

What is the purpose of DSSP when using martinize2?

I am studying an IDP with a lot of helical secondary structure, and trying to find a trajectory that I can use as an ensemble that fits my SAXS data. My starting models are the output from the Robetta ...
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9 votes
1 answer
103 views

What software can do RNA secondary structure prediction?

This question is a follow-up to this previous question. I have learnt there that there are reasonable ways to predict RNA tertiary structure. Here I inquire about how to predict RNA secondary ...
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9 votes
1 answer
79 views

What software is a software for RNA tertiary structure prediction?

It seems that the prediction of protein folding is a pretty advanced area. Are there options based on some GDT-like measure? For me, it has relevance in connection with the origin of life (cf. RNA ...
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24 votes
4 answers
2k views

Introduction to protein folding for mathematicians

My background is mostly in (applied) math with healthy doses of physics and computer science. Are there any good introductions to protein folding and its challenges for someone with that kind of ...
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53 votes
3 answers
9k views

DeepMind just announced a breakthrough in protein folding, what are the consequences?

There was some recent media reporting about a purported Google breakthrough on applying machine learning techniques to tackle the protein folding problem, as told for example in this news article, ...
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12 votes
1 answer
148 views

Why are condensed matter predictions considered on par with experiment, while structural biology modeling receives more skepticism?

I have two main modeling research lines: one related to structural biology (including rational drug design, de novo design, polymorphism, etc.) and the other one related to condensed matter (...
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