Ariztha Delivia Putri

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Questions related from Ariztha Delivia Putri

Molecular Dynamics in Protein-Ligand Simulations: Ligand interaction with the enzyme active site?

Hello, I'm running an protein-ligand complex with molecular dynamics simulation on GROMACS. First i'm doing the molecular docking with the protein and ligand, there is no issue regarding the...

27 December 2022 9,554 6 View

GROMACS protein-ligand molecular dynamics simulations: I got several warning about system exploding and 1,4 interaction. How to solve it?

Hello, Currently i've been running a protein-ligand simulation for 20ns. But unfortunately i got some error while doing NVT and NPT equilibration. I got warning about system exploding and 1,4...

27 December 2022 736 2 View