Research data supporting: "Toward Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly"
Creators
- 1. Politecnico di Torino
- 2. University of Applied Sciences and Arts of Southern Switzerland, Università degli studi di Genova
- 3. University of Massachusetts
- 4. Politecnico di Torino, University of Applied Sciences and Arts of Southern Switzerland
Description
This repository contains the set of data shown in the paper "Toward Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly", published on ACS Nano (DOI: 10.1021/acsnano.1c0500).
All the input data needed to run the simulations and get the results are organized in 5 different folders:
-
1-MinimlisticCGModel/
in this folder there are the Gromacs and PLUMED input files for reproducing the minimalistic coarse-grained model shown in the article.
-
2-AAandFineCGModels/
the folder contains the atomistic (
monomerAA/
) and the coarse-grained Martini "wet" (monomerGCWet/
) input files for modelling the Original monomer with one carboxyl group. The coarse-grained Martini "dry" (monomerCGDry/
) model is reported for the Original monomer at the three different charged states. -
3-UnbiasedMD/
this folder includes the Gromacs input files needed to reproduce the Unbiased simulations as shown in the article.
-
4-MetaD/
this folder incorporates the Gromacs and PLUMED input files necessary to reproduce both the Infrequent CG Metadynamics simulations (
InfrequentMetaD/
) and the Multiple-walker CG Metadynamics simulations (MultipleWalkerMetaD/
) -
5-InSilico/
in this folder all the files used to run the simulations about the exoliation experiments (
Original/
,Type-1/
,Type-2/
,Type-3/
,Type-4/
) are reported. Every subfolder contains all input files for the three different charged monomers (Olig1-/
,Olig2-/
,Olig3-/
).
Files
Files
(3.3 MB)
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