Project ID: plumID:20.015
Name: Structural basis for stereospecific inhibition of ASCT2 from rational design
Keywords: ASCT2 transporter, small-molecules, cryo-EM, metainference
PLUMED version: 2.6-dev
Contributor: Max Bonomi
Submitted on: 20 May 2020
Publication: R.-A. A. Garibsingh et al., Structural basis for stereospecific inhibition of ASCT2 from rational design, (2020)
PLUMED input files
Last tested: 15 Jan 2021, 22:02:15
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. Detailed instructions of the procedure to follow can be found in each directory. PLUMED GitHub ISDB branch and GROMACS 2019.6 were used.
[v1] 20 May 2020: original submission
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