Project ID: plumID:20.015
Name: Rational design of ASCT2 inhibitors using an integrated experimental-computational approach
Archive: (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: 20 May 2021
Publication: R.-A. A. Garibsingh et al., Structural basis for stereospecific inhibition of ASCT2 from rational design, (2020)

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: 30 Nov 2021, 15:38:49

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

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