PLUMED-NEST

Project ID: plumID:24.023
Name: Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21. A Machine-Learning-Aided Enhanced Sampling Study
Archive: https://github.com/valeriorizzi/miRNA/archive/main.zip (browse)
Category: bio
Keywords: RNA, miRNA, OneOPES, ligand binding, conformational changes
PLUMED version: 2.9
Contributor: Valerio Rizzi
Submitted on: 22 Oct 2024
Publication: S. Aureli, F. Bellina, V. Rizzi, F. L. Gervasio, Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study (2024)

PLUMED input files

File	Compatible with
input_apo/0/plumed.dat
input_apo/1/plumed.dat
input_apo/2/plumed.dat
input_apo/3/plumed.dat
input_apo/4/plumed.dat
input_apo/5/plumed.dat
input_apo/6/plumed.dat
input_apo/7/plumed.dat
input_holo/0/plumed.dat
input_holo/1/plumed.dat
input_holo/2/plumed.dat
input_holo/3/plumed.dat
input_holo/4/plumed.dat
input_holo/5/plumed.dat
input_holo/6/plumed.dat
input_holo/7/plumed.dat

Last tested: 23 Apr 2025, 10:08:41

Project description and instructions
The simulations were run with GROMACS 2023.

Submission history
[v1] 22 Oct 2024: original submission

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