PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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451 to 460 of 773 Results

README.md Mar 9, 2023 - Molecular simulation scripts for slit nanopores Markdown Text - 702 B - MD5: 6911101bd9e28fcef1923165b6ffbba7
runall.sh Mar 9, 2023 - Molecular simulation scripts for slit nanopores Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e Bash script
runall.sh Mar 9, 2023 - Molecular simulation scripts for slit nanopores Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e Bash script
tip4peps.itp Mar 9, 2023 - Molecular simulation scripts for slit nanopores application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e GROMACS ff file
topol.top Mar 9, 2023 - Molecular simulation scripts for slit nanopores Unknown - 164 B - MD5: f630cf5c817b9271fa4fef71eb6831b1 GROMACS topology file
topol.top Mar 9, 2023 - Molecular simulation scripts for slit nanopores Unknown - 182 B - MD5: 372fdaff8d2edd874dce4f169a8f18bd GROMACS topology file
45-ring_CG_resid39-152_cryoEM.tar.gz Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death' Gzip Archive - 44.8 MB - MD5: ece893fb0e4c783553ef62e82ca31fb2 simulations of ninjurin-1 rings in an apoptotic membrane (symmetric PS distribution among the leaflets) the ring contains 45 subunits ninjurin contains residues 39-152 in the cryoEM shape the dynamics of the pores is studied over 150mus coarse-grained simulation time using martini2.2P force field martini2.2P was chosen as our initial test as well...
45-ring_CG_resid79-152.tar.gz Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death' Gzip Archive - 30.9 MB - MD5: 198f9c7dfe0019557d4c4f05eed30837 control simulations of ninjurin-1 mutant rings in an apoptotic membrane (symmetric PS distribution among the leaflets) the ring contains 45 subunits ninjurin contains only the two transmembrane helices- i.e residues 79-152 the collapse of the pores is studied over 150mus coarse-grained simulation time using martini2.2P force field martini2.2P was...
charmm36-jul2017.ff.tar.gz Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death' Gzip Archive - 390.5 KB - MD5: 2465d1691943b03ccb7893d39f54fbdc charmm36m force field directory for GROMACS Please cite following papers if you use charmm36 parameters for protein: doi:10.1038/nmeth.4067 lipids: doi:10.1021/jp101759q cholesterol: doi:10.1021/jp207925m charmm-gui: doi:10.1002/jcc.20945 tip4p water: doi:10.1080/00268978500103111
doublefil_CG_noDMP.tar.gz Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death' Gzip Archive - 4.8 MB - MD5: f73995912be7f84b7e0b939735a90abe ninjurin-1 double filaments coarse-grained simulations using Martini2 polarizable force field. the protein structure after simulation 1 was converted back to all-atom resolution of charmm36m force field using backward Please cite following papers if you use martini2.2p polarizable water: doi:10.1371/journal.pcbi.1000810 polarizable proteins: doi:...

README.md

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Markdown Text - 702 B -

runall.sh

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Shell Script - 548 B -

Bash script

runall.sh

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Shell Script - 548 B -

Bash script

tip4peps.itp

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

application/vnd.shana.informed.formtemplate - 933 B -

GROMACS ff file

topol.top

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Unknown - 164 B -

GROMACS topology file

topol.top

Mar 9, 2023 - Molecular simulation scripts for slit nanopores

Unknown - 182 B -

GROMACS topology file

45-ring_CG_resid39-152_cryoEM.tar.gz

Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'

Gzip Archive - 44.8 MB -

simulations of ninjurin-1 rings in an apoptotic membrane (symmetric PS distribution among the leaflets) the ring contains 45 subunits ninjurin contains residues 39-152 in the cryoEM shape the dynamics of the pores is studied over 150mus coarse-grained simulation time using martini2.2P force field martini2.2P was chosen as our initial test as well...

45-ring_CG_resid79-152.tar.gz

Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'

Gzip Archive - 30.9 MB -

control simulations of ninjurin-1 mutant rings in an apoptotic membrane (symmetric PS distribution among the leaflets) the ring contains 45 subunits ninjurin contains only the two transmembrane helices- i.e residues 79-152 the collapse of the pores is studied over 150mus coarse-grained simulation time using martini2.2P force field martini2.2P was...

charmm36-jul2017.ff.tar.gz

Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'

Gzip Archive - 390.5 KB -

charmm36m force field directory for GROMACS Please cite following papers if you use charmm36 parameters for protein: doi:10.1038/nmeth.4067 lipids: doi:10.1021/jp101759q cholesterol: doi:10.1021/jp207925m charmm-gui: doi:10.1002/jcc.20945 tip4p water: doi:10.1080/00268978500103111

doublefil_CG_noDMP.tar.gz

Mar 9, 2023 - Supplementary material for 'Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death'

Gzip Archive - 4.8 MB -

ninjurin-1 double filaments coarse-grained simulations using Martini2 polarizable force field. the protein structure after simulation 1 was converted back to all-atom resolution of charmm36m force field using backward Please cite following papers if you use martini2.2p polarizable water: doi:10.1371/journal.pcbi.1000810 polarizable proteins: doi:...

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