Project ID: plumID:20.015
Name: Rational design of ASCT2 inhibitors using an integrated experimental-computational approach
Archive: https://github.com/maxbonomi/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 tested on v2.8 tested on master with LOAD
3-ANALYSIS/3.1-ASSEMBLE-XTC/plumed_driver.dat tested on v2.8 tested on master

Last tested: 27 Sep 2022, 18:20:24

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.

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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