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Dataset results
158 results for “Charmm36”
MD simulation of POPC bilayer with CHARMM36 force field, 100 mM NaCl
<p>MD simulation of POPC bilayer with CHARMM36 force field, 100 mM NaCl</p> <p>Dataset contains simulation files including centered and equilibrated trajectory Nacl100-25-500ns.xtc.</p> <p>System: POPC bilayer in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: NaCl</p> <p>Concentration: 100 mM</p> <p>Number of cations: 16</p> <p>Simulation time: 500 ns</p> <p>Simulation engine: GROMACS 2019.5</p> <p>Temperature: 300 K</p>
MD simulation of POPC bilayer with CHARMM36 force field, 200 mM NaCl
<p>MD simulation of POPC bilayer with CHARMM36 force field, 200 mM NaCl</p> <p>Dataset contains simulation files including centered and equilibrated trajectory Nacl200mM-45-500ns.xtc.</p> <p>System: POPC bilayer in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: NaCl</p> <p>Concentration: 200 mM</p> <p>Number of cations: 32</p> <p>Simulation time: 500 ns</p> <p>Simulation engine: GROMACS 2019.5</p> <p>Temperature: 300 K</p>
MD simulation of POPC bilayer with CHARMM36 force field, 1000 mM NaCl
<p>MD simulation of POPC bilayer with CHARMM36 force field, 1000 mM NaCl</p> <p>Dataset contains simulation files including centered and equilibrated trajectory Nacl1000mM-15-500ns.xtc.</p> <p>System: POPC bilayer in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: NaCl</p> <p>Concentration: 1000 mM</p> <p>Number of cations: 160</p> <p>Simulation time: 500 ns</p> <p>Simulation engine: GROMACS 2019.5</p> <p>Temperature: 300 K</p>
MD simulation of POPC bilayer with CHARMM36 force field, 500 mM CaCl2
<p>MD simulation of POPC bilayer with CHARMM36 force field, 500 mM CaCl<sub>2</sub></p> <p>Dataset contains simulation files including centered trajectory files. For the ease of the upload, trajectory files (.xtc) are divided to 100ns pieces (Cacl500mM_x-x.xtc)</p> <p>System: POPC bilayer in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: CaCl<sub>2</sub></p> <p>Concentration: 500 mM</p> <p>Number of cations: 80</p> <p>Simulation time: 1000 ns</p> <p>Simulation engine: GROMACS 2019.5</p> <p>Temperature: 300 K</p>
MD simulation of POPC bilayer with CHARMM36 force field, 500 mM NaCl
<p>MD simulation of POPC bilayer with CHARMM36 force field, 500 mM NaCl</p> <p>Dataset contains simulation files including centered and equilibrated trajectory Nacl500mM-60-500ns.xtc.</p> <p>System: POPC bilayer in water</p> <p>Number of lipids: 200 (100/leaflet)</p> <p>Number of waters: 8880</p> <p>Salt: NaCl</p> <p>Concentration: 500 mM</p> <p>Number of cations: 80</p> <p>Simulation time: 500 ns</p> <p>Simulation engine: GROMACS 2019.5</p> <p>Temperature: 300 K</p>
TPP binding to POPC membrane, CHARMM36-QMcharges, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-ProteinFF, 138 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges, 138 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-ProteinFF-ECC, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-ProteinFF, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-ProteinFF-ECC, 416 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature-ECC, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature-ECC, 138 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature, 416 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature, 138 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-ECC, 416 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-ECC, 277 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
Etidocaine binding to POPC membrane, CHARMM36-SwissParam, 138 mM, 298 K, started from overbound
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
TPP binding to POPC membrane, CHARMM36-QMcharges-Literature-ECC, 416 mM, 298 K
<p>System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ"</p> <p>here:</p> <p>FILES:<br> xtc:<br> NAME: [name]<br> SIZE: [MB]<br> MODIFIED: [yyyy-mm-dd time]<br> LENGTH: [ps]<br> SAVING_FREQUENCY: [ps]<br> BEGIN: [ps] - how much of the simulation was simulated before and is excluded</p>
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