Published November 4, 2020
| Version v1
Dataset
Open
Model data for Sequential Dynamics of Stearoyl-CoA Desaturase /Ligand Binding and Unbinding Mechanism: A Computational Study by Petroff et al. (submitted).
Description
Model data for Sequential Dynamics of Stearoyl-CoA Desaturase /Ligand Binding and Unbinding Mechanism: A Computational Study by Petroff et al. (submitted).
This folder contains the files needed to start each of the models described in the paper. The files were created using MOE 2020 software made by Chemical Computing Group and run on NAMD2.
The models identifiers in the paper correspond to the following terms in the code:
Substrate: "13_5_coa"
Product: "13_5_coa_desat_fe3"
Apoprotein: "13_5_no_ligand"
Saturated Lipid: "13_5_nocoa"
Desaturated Lipid: "13_5_nocoa_desat_fe3"
CoA model: "13_5_coa_nolipid"
Substrate-waterbox model: "13_5_coa_waterbox"
Saturated Lipid-waterbox: "13_5_nocoa_waterbox"
Files
Files
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Additional details
References
- Molecular Operating Environment (MOE), 2019.01; Chemical Computing Group ULC, 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2020.
- Kalé et al. 1999. NAMD2: Greater Scalability for Parallel Molecular Dynamics. https://doi.org/10.1006/jcph.1999.6201