PLUMED-NEST

Project ID: plumID:25.020
Name: Revealing Water-Mediated Activation Mechanisms in the Beta 1-Adrenergic Receptor via OneOPES-Enhanced Free Energy Landscapes
Archive: https://github.com/valeriorizzi/ADRB1_OneOPES/archive/main.zip (browse)
Category: bio
Keywords: OneOPES, GPCR, ADRB1, activation, microswitches, conformational changes, allostery
PLUMED version: 2.9
Contributor: Valerio Rizzi
Submitted on: 03 Jul 2025
Publication: S. Aureli, V. Rizzi, N. Piasentin, F. L. Gervasio, Revealing Water-Mediated Activation Mechanisms in the Beta 1-Adrenergic Receptor via OneOPES-Enhanced Free Energy Landscapes (2025)

PLUMED input files

File	Compatible with
apoADRB1/0/plumed.dat
apoADRB1/1/plumed.dat
apoADRB1/2/plumed.dat
apoADRB1/3/plumed.dat
apoADRB1/4/plumed.dat
apoADRB1/5/plumed.dat
apoADRB1/6/plumed.dat
apoADRB1/7/plumed.dat
apoADRB1_ASPH/0/plumed_ASPH.dat
apoADRB1_ASPH/1/plumed_ASPH.dat
apoADRB1_ASPH/2/plumed_ASPH.dat
apoADRB1_ASPH/3/plumed_ASPH.dat
apoADRB1_ASPH/4/plumed_ASPH.dat
apoADRB1_ASPH/5/plumed_ASPH.dat
apoADRB1_ASPH/6/plumed_ASPH.dat
apoADRB1_ASPH/7/plumed_ASPH.dat
apoADRB1_NA/0/plumed_pNA_Z.dat
apoADRB1_NA/1/plumed_pNA_Z.dat
apoADRB1_NA/2/plumed_pNA_Z.dat
apoADRB1_NA/3/plumed_pNA_Z.dat

Last tested: 03 Jul 2025, 13:05:19

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

Click here to open manual pages for actions used in this project.

Submission history
[v1] 03 Jul 2025: original submission

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