-
How about `biomolecular-simulation-setup-best-practices`?
-
I am getting the following error when trying to assign protonation states to PDB 3ptg along with the ligand. Am I doing something wrong or is this just a limitation of the program?
`INFO:PDB2PQR v3…
-
Hi,
As part of a project for the [UK Biomolecular simulation community](http://ccpbiosim.ac.uk) we are developing a library of containerised popular applications, and would like to include fpocket …
-
- At least one member from each software package development community involved in the comparison should participate, e.g. Standard for performance comparisons of biomolecular simulations,
- When pr…
-
@kofke - from [your course website](http://www.eng.buffalo.edu/~kofke/ce530/Text/text.html), it looks like you have a pretty good base amount of material already ready but I notice there are some thin…
-
I did a quick exploration of the Vivarium Web site, which was pointed out to me by Matthew Akamatsu at a workshop on synthesis of scientific knowledge (in which @eagmon also participates). Here's some…
-
From @jchodera on slack:
> Was there any consideration of a more complex hierarchical organization aside from atoms/residues/chains? Some representation of independent molecules might be nice (since …
-
This is a meta-issue recording action items from a review of biomedical articles that cite SciPy and the results of a survey sent to authors of over 50 of these papers. In some cases, we can offer to …
-
Hi pdb2pqr user!
I have complex structure of receptor and ligand in the pdb format. I am trying to convert this pdb file into pqr file format for binding energy calculation. During running command li…
-
New Funding Opportunity: Pilot Projects Enhancing Utility and Usage of Common Fund Data Sets!
The NIH Common Fund supports transformative research programs that generate new technologies, methods,…