SFB 1333 - Pluhackova Group, SimTech

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11 to 13 of 13 Results

AQPZ.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 15.8 MB - MD5: f48975c095655931b44dea6581c0ee76 Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...
charmm36-jul2017.ff.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 600.2 KB - MD5: 17188dcad81e662ab1df296a90650f97 GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).
CNT.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 24.4 MB - MD5: 2fa8beda83c9b939fbefbcb4bde6e374 Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corre...

AQPZ.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 15.8 MB -

Simulation and analysis files of tetrameric AQPZ embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corresponding directories. The workflow is tested...

charmm36-jul2017.ff.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 600.2 KB -

GROMACS simulation files for CHARMM36m including all special atomtypes from this project (also for CNTs).

CNT.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 24.4 MB -

Simulation and analysis files of four single layered narrow carbon nanotube porins (16 repetition-long) embedded in a DLPC membrane. All-atom simulation using CHARMM36m force field. Structures after 500ns at 289K, 299K, 309K, and 319K are also included. Guides how to run and analyse the simulations are included in the workflow.sh files in the corre...

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