Hocine El Khaoudi
@hocine-el-khaoudi.bsky.social
PhD student in Computer-Aided Drug Discovery @ Kolb Lab (Uni Marburg) . Passionate about MD and drug discovery.
Working on GPCRs and NTDs.
Views are on my own
Working on GPCRs and NTDs.
Views are on my own
Reposted by Hocine El Khaoudi
Only truly useful for academics, but www.doi2bib.org constantly saves me SO MUCH TIME when doing the bibliography for a paper!
doi2bibdoi2bib
Easy generation of citations in BibTeX format from digital object identifiers (DOIs).
www.doi2bib.org
January 20, 2025 at 2:46 PM
Only truly useful for academics, but www.doi2bib.org constantly saves me SO MUCH TIME when doing the bibliography for a paper!
Reposted by Hocine El Khaoudi
AlphaFold3 still tends to overfit regions that AF2 multimer predicts to be disordered. Almost all disordered regions become helices in AF3.
December 15, 2024 at 2:03 AM
AlphaFold3 still tends to overfit regions that AF2 multimer predicts to be disordered. Almost all disordered regions become helices in AF3.
Does anyone know how to run mdpocket in parallel or an easy way to parallelize it?
December 13, 2024 at 1:56 PM
Does anyone know how to run mdpocket in parallel or an easy way to parallelize it?
Reposted by Hocine El Khaoudi
Next-gen molecular dynamics (MD) code optimized for performance on fast, vectorized central processor units and graphics processing units (GPUs) with independent memory and tens of thousands of threads. Open source under the MIT license.
Publication:
pubs.aip.org/aip/jcp/arti...
Publication:
pubs.aip.org/aip/jcp/arti...
STORMM: Structure and topology replica molecular mechanics for chemical simulations
The Structure and TOpology Replica Molecular Mechanics (STORMM) code is a next-generation molecular simulation engine and associated libraries optimized for per
pubs.aip.org
November 27, 2024 at 3:00 PM
Next-gen molecular dynamics (MD) code optimized for performance on fast, vectorized central processor units and graphics processing units (GPUs) with independent memory and tens of thousands of threads. Open source under the MIT license.
Publication:
pubs.aip.org/aip/jcp/arti...
Publication:
pubs.aip.org/aip/jcp/arti...