Ismail Erol
@ismailerol.bsky.social
Investigates GPCRs and their dimerization using MD simulations
Reposted by Ismail Erol
Molecular simulations or AI models produce ever larger and more complex datasets. Comparing different conditions to find meaningful patterns is a bottleneck for many projects.
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
Systematic analysis of biomolecular conformational ensembles with PENSA
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system
doi.org
January 7, 2025 at 9:07 AM
Molecular simulations or AI models produce ever larger and more complex datasets. Comparing different conditions to find meaningful patterns is a bottleneck for many projects.
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem