https://github.com/mlund/si-polarization-switching-model
Supporting information for Polarized Switching Force Field Model for Membrane Translocation
https://github.com/mlund/si-polarization-switching-model
Last synced: 4 months ago
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Supporting information for Polarized Switching Force Field Model for Membrane Translocation
- Host: GitHub
- URL: https://github.com/mlund/si-polarization-switching-model
- Owner: mlund
- License: cc0-1.0
- Created: 2021-05-10T08:58:53.000Z (about 5 years ago)
- Default Branch: main
- Last Pushed: 2023-04-11T07:54:04.000Z (about 3 years ago)
- Last Synced: 2025-10-25T21:41:36.862Z (8 months ago)
- Language: Rich Text Format
- Homepage:
- Size: 61 MB
- Stars: 0
- Watchers: 2
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Zenodo: .zenodo.json
Awesome Lists containing this project
README
[](https://mybinder.org/v2/gh/mlund/SI-polarization-switching-model/HEAD)
# Electronic Notebook: Electronic polarization effects on membrane translocation of anti-cancer drugs
Supporting information for reproducing results in the scientific article
[_Electronic polarization effects on membrane translocation of anti-cancer drugs_](https://dx.doi.org/10.1039/d2cp00056c).
## Directory Layout
- `Simulations/` - SMD trajectories for umbrella sampling
- `Topology-DLPC/` - Topology files for DLPC membrane
- `Topology-DPPC/` - Topology files for DPPC membrane
- `Topology-POPC/` - Topology files for POPC membrane
- `plots/` - reproduction of plots presented on the article
## Requirements
To run the Notebooks online, click on the _Launch Binder_ logo above. Alternatively, if you want to run on your own computer,
install python using e.g. [Miniconda](https://conda.io/miniconda.html) or [Anaconda](https://docs.conda.io))
and make sure all required packages are loaded by issuing the following terminal commands
``` bash
conda env create -f environment.yml
source activate switchingff
jupyter-notebook
```