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DPPC_512_NaCl_150mM_320K

System description ------------------- - Title: Simulation DPPC_512_NaCl_150mM_320K bilayer - MD engine: gromacs 5.0.4 - Force field: charmm36 - Temperature: 320K - Simulation time: 700ns - Saving frequency: 100ps   - Molecular content:  DPPC          512  water         20480  Cl-           55  Na+           55 - Other information:  * Center of mass motion removed independently for bilayer and water+ions

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DPPC_Berger_OPLS06_NaCl_scaled

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 150 mM NaCl. The OPLS-AA-compatible Berger-DPPC-06 force field (DOI:10.1088/0953--8984/18/28/S07) was used with Gromacs 4.6.7. Ions were described by the Åqvist parameters. The ion charges were scaled by a factor 0.7. Conditions: T=323K, 72 lipids, 2880 SPC waters, 8 Na, 8 Cl. 120 ns trajectory, last 60 ns analyzed.

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DPPC_Berger_OPLS06_NaCl

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 150 mM NaCl. The OPLSAA-compatible Berger-DPPC-06 force field (DOI:10.1088/0953--8984/18/28/S07) was used with Gromacs 4.6.7. Ions were described by the Åqvist parameters. Conditions: T=323K, 72 lipids, 2880 SPC waters, 8 Na, 8 Cl. 120 ns trajectory, last 60 ns analyzed.

DPPC_Berger_OPLS06_NaCl_1Mol_scaled

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 1 M NaCl. The OPLS-AA-compatible Berger-DPPC-06 force field (DOI:10.1088/0953--8984/18/28/S07) was used with Gromacs 5.0.4. Ions were described by the Åqvist parameters. The ion charges were scaled by a factor 0.7. Conditions: T=323K, 72 lipids, 2778 SPC waters, 51 Na, 51 Cl. 120 ns trajectory, last 60 ns analyzed.

DPPC_Berger_NaCl_1Mol

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 1 M NaCl. Berger-DPPC-98 force field delivered by Peter Tieleman (http://wcm.ucalgary.ca/tieleman/downloads) was used with Gromacs 5.0.4. Ions were described by the gromos force field. Conditions: T=323K, 72 lipids, 2778 SPC waters, 51 Na, 51 Cl. 120 ns trajectory, last 60 ns analyzed.

DPPC_Berger_OPLS06_NaCl_1Mol

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 1 M NaCl. The OPLSAA-compatible Berger-DPPC-06 force field (DOI:10.1088/0953--8984/18/28/S07) was used with Gromacs 5.0.4. Ions were described by the Åqvist parameters. Conditions: T=323K, 72 lipids, 2778 SPC waters, 51 Na, 51 Cl. 120 ns trajectory, last 60 ns analyzed.

DPPC_Berger_NaCl_1Mol_scaled

MD simulation trajectory and related files for fully hydrated DPPC bilayer with 1 M NaCl. Berger-DPPC-98 force field delivered by Peter Tieleman (http://wcm.ucalgary.ca/tieleman/downloads) was used with Gromacs 5.0.4. Ions were described by the gromos force field. Ion charges were scaled by a factor 0.7. Conditions: T=323K, 72 lipids, 2778 SPC waters, 51 Na, 51 Cl. 120 ns trajectory, last 60 ns analyzed.

POPC_AMBER_LIPID14_NaCl_1Mol

MD simulation trajectory and related files for fully hydrated POPC bilayer with 1M NaCl. The LIPID14 force field was used with Gromacs 5.0.3. Ions were described by AMBER99SB-ILDN force field. Conditions: T=298.15, 128 POPC molecules, 5120 tip3p waters, 77 Na, 77 Cl. 200ns trajectory  (preceded by 5ns NPT equillibration) (2 files of 100ns). This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi

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DPPC_512_NaCl_150mM_320K_v-rescale

System description ------------------- - Title: Simulation DPPC_512_NaCl_150mM_320K_v-rescale bilayer - MD engine: gromacs 5.0.4 - Force field: charmm36 - Temperature: 320K - Simulation time: 500ns - Saving frequency: 100ps - Molecular content: DPPC 512 water 20480 Cl- 55 Na+ 55 - Other information: * Use of v-rescale thermostat instead of the default nose-hoover * Center of mass motion removed independently for bilayer and water+ions

POPC_Ulmschneider_OPLS_NaCl_015Mol

MD simulation trajectory and related files for fully hydrated POPC bilayer with 0.15M NaCl. The Ulmschneider force field for POPC was used with Gromacs 5.0.3 [1,2]. Ions were described by OPLS-AA force field (Gromacs 5.0.3). Conditions: T=298.15, 128 POPC molecules, 5120 tip3p waters, 12 Na, 12 Cl. 200ns trajectory (preceded by 5ns NPT equillibration). This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi [1] J.P. Ulmschneider & M.B. Ulmschneider, United Atom Lipid Parameters for Combination with the Optimized Potentials for Liquid Simulations All-Atom Force Field, JCTC 2009, 5(7), 1803–1813 [2] http://lipidbook.bioch.ox.ac.uk/package/show/id/52.html

POPC_AMBER_LIPID14_NaCl_015Mol

MD simulation trajectory and related files for fully hydrated POPC bilayer with 0.15M NaCl. The LIPID14 force field was used with Gromacs 5.0.3. Ions were described by AMBER99SB-ILDN force field. Conditions: T=298.15, 128 POPC molecules, 5120 tip3p waters, 12 Na, 12 Cl. 200ns trajectory  (preceded by 5ns NPT equillibration) (2 files of 100ns). This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi

POPC_Ulmschneider_OPLS_NaCl_1Mol

MD simulation trajectory and related files for fully hydrated POPC bilayer with 1M NaCl. The Ulmschneider force field for POPC was used with Gromacs 5.0.3 [1,2]. Ions were described by OPLS-AA force field (Gromacs 5.0.3). Conditions: T=298.15, 128 POPC molecules, 5120 tip3p waters, 77 Na, 77 Cl. 200ns trajectory (preceded by 5ns NPT equillibration). This data is ran for the nmrlipids.blospot.fi project. More details from nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi [1] J.P. Ulmschneider & M.B. Ulmschneider, United Atom Lipid Parameters for Combination with the Optimized Potentials for Liquid Simulations All-Atom Force Field, JCTC 2009, 5(7), 1803–1813 [2] http://lipidbook.bioch.ox.ac.uk/package/show/id/52.html

DPPC_Berger_OPLS06_NaCl_1Mol

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 0.5 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 0.5 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 48. Number of Cl--ions: 112. Number of waters: 5240. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 179 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 94. Number of Cl--ions: 158. Number of waters: 5148. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 170 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 6/94 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 6 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 94 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 120. Number of DMTAP: 8. Number of Na+-ions: 89. Number of Cl--ions: 97. Number of waters: 4921. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 230 ns. Previously equilibrated for: 12 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 1.0 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 1.0 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 96. Number of Cl--ions: 192. Number of waters: 5304. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 50/50 mol% DMTAP/DMPC in 0.1 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 50 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 50 mol-%) lipids in 0.1 M NaCl solution. Number of DMPC: 64. Number of DMTAP: 64. Number of Na+-ions: 10. Number of Cl--ions: 74. Number of waters: 5316. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 190 ns. Previously equilibrated for: 21 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.1 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.1 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 10. Number of Cl--ions: 106. Number of waters: 5476. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.

Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.5 M NaCl

System: Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.5 M NaCl solution. Number of DMPC: 32. Number of DMTAP: 96. Number of Na+-ions: 49. Number of Cl--ions: 145. Number of waters: 5398. Lipid model: 'Berger' united-atom [Biophys. J. 72 2002 (1997)] with DMTAP modification by Gurtovenko et al. [Biophys. J. 86 3461 (2004)]. Water model: SPC [In Intermolecular Forces, ed. Pullman. 331 (1981)]. Simulation engine: Gromacs 3.x [www.gromacs.org] Trajectory length: 110 ns. Previously equilibrated for: 11 ns. Sampling rate: every 10 ps. Time integration step: 2 fs. Thermodynamic ensemble: NpT.  Temperature coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with lipids and water coupled separately at T = 323 K. Pressure coupling: 'Berendsen' [J. Chem. Phys. 81 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. Electrostatics: PME [J. Chem. Phys. 98 10089 (1993); J. Chem. Phys. 103 8577 (1995)], real-space cutoff at 1.0 nm. Van der Waals: Truncated at 1.0 nm. Constraints: Covalent bond lengths in lipids using LINCS [J. Comput. Chem. 18 1463 (1997)], in water using SETTLE [J. Comput. Chem. 13 952 (1992)]. Used in publications: [1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". J. Phys. Chem. B 113 9226 (2009). DOI: 10.1021/jp810233q. [2] Markus S. Miettinen: "Computational Modeling of Cationic Lipid Bilayers in Saline Solutions". PhD Thesis. Aalto University School of Science and Technology, Helsinki, Finland. (2010). ISBN 978-952-60-3194-1.