Project ID: plumID:20.015
Name: Rational design of ASCT2 inhibitors using an integrated experimental-computational approach
Archive: https://github.com/COSBlab/EMMI-ASCT2/archive/main.zip (browse)
Category: bio
Keywords: ASCT2 transporter, small-molecules, cryo-EM, metainference
PLUMED version: 2.6-dev
Contributor: Max Bonomi
Submitted on: 20 May 2020
Last revised: 09 Dec 2021
Publication: R.-A. A. Garibsingh, E. Ndaru, A. A. Garaeva, Y. Shi, L. Zielewicz, P. Zakrepine, M. Bonomi, D. J. Slotboom, C. Paulino, C. Grewer, A. Schlessinger, Rational design of ASCT2 inhibitors using an integrated experimental-computational approach. Proceedings of the National Academy of Sciences. 118 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| 2-EMMI/plumed.dat |    |
| 3-ANALYSIS/3.1-ASSEMBLE-XTC/plumed_driver.dat |   |
Last tested: 22 Apr 2025, 10:16:34
Project description and instructions
This egg contains the GROMACS topology files (0-TOPO), input files for equilibration (1-EQUIL), and production scripts (2-EMMI) to model conformational ensembles of ASCT2 from cryo-EM data. All the analysis programs and scripts are contained in the directory 3-ANALYSIS. The final models are contained in 4-PDBs. Detailed instructions of the procedure to follow can be found in each directory. PLUMED GitHub ISDB branch and GROMACS 2019.6 were used.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 20 May 2020: original submission
[v2] 20 May 2021: updated path and title
[v3] 09 Dec 2021: updated doi
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