Project ID: plumID:20.031
Name: Soft fluorescent nanoshuttles targeting receptors
Archive: https://github.com/adpietropaolo/nanoshuttle/raw/main/nanoshuttle_simulations.zip
Category: chemistry
Keywords: polymers, receptors, nanoparticles, fluorescent probes
PLUMED version: 2.7
Contributor: Adriana Pietropaolo
Submitted on: 10 Nov 2020
Publication: C. Cozza, F. M. Raymo, A. Pietropaolo, Shape factors in the binding of soft fluorescent nanoshuttles with target receptors. Molecular Systems Design & Engineering. 6, 281–285 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| nanoshuttle_simulations/m04/plumed.dat |   |
| nanoshuttle_simulations/m08/plumed.dat | |
| nanoshuttle_simulations/m16/plumed.dat | |
Last tested: 22 Apr 2024, 20:48:04
Project description and instructions
Open data of the enhanced sampling simulations of fluorescent soft nanoshuttles binding folate receptor alpha, varying the length of ethylene glycol repeating units (4, 8 or 16) as m04, m08 and m16 in this repository. PLUMED package (v. 2.7.0) was used within GROMACS v.2020.2. The data include the coordinates belonging to the free-energy minimum of the complex, the topologies, the force field parameters and PLUMED files.
Submission history
[v1] 10 Nov 2020: original submission
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