cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.13145/bacdive118668.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118669.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118670.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118671.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118672.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118673.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118674.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118675.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118676.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118677.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118678.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118679.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118680.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.13145/bacdive118681.20191129.4.1
title: Streptomyces sp.

description: The range of data encompasses taxonomy, morphology, physiology, sampling and concomitant environmental conditions as well as molecular biology.
DOI: 10.6084/m9.figshare.13507836
title: Further information about the research “Understanding the effect of economic recession on healthcare services: a systematic review“

description: Further information about the research “Understanding the effect of economic recession on healthcare services: a systematic review“
DOI: 10.6084/m9.figshare.13507836.v1
title: Further information about the research “Understanding the effect of economic recession on healthcare services: a systematic review“

description: Further information about the research “Understanding the effect of economic recession on healthcare services: a systematic review“
DOI: 10.15468/kbbz9d
title: Rhodeus caspius, a new bitterling from Iran (Teleostei: Cypriniformes Acheilognathidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Esmaeili, Hamid Reza, Sayyadzadeh, Golnaz, Japoshvili, Bella, Eagderi, Soheil, Abbasi, Keivan, Mousavi-Sabet, Hamed (2020): Rhodeus caspius, a new bitterling from Iran (Teleostei: Cypriniformes Acheilognathidae). Zootaxa 4851 (2): 319-337, DOI: https://doi.org/10.11646/zootaxa.4851.2.6
DOI: 10.5281/zenodo.4407598
title: Dataset for "The contribution of taxes, subsidies and regulations to British electricity decarbonisation"

description: Raw and derived results to support the paper ""The contribution of taxes, subsidies and regulations to British electricity decarbonisation". Description and readme contained inside the file.
DOI: 10.5281/zenodo.4404618
title: Gene PSEVs V1

description: Gene PSEVs created using v2 of SPOKE. Probability of random jump = 0.1
DOI: 10.5281/zenodo.4404617
title: Gene PSEVs V1

description: Gene PSEVs created using v2 of SPOKE. Probability of random jump = 0.1
DOI: 10.34740/kaggle/dsv/1800354
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.5517/ccdc.csd.cc25h6mj
title: CCDC 2010617: Experimental Crystal Structure Determination

description: Related Article: Irina V. Klimovich, Alexander V. Zhilenkov, Lidiya I. Кuznetsova, Lubov A. Frolova, Olga R. Yamilova, Sergey I. Troyanov, Konstantin A. Lyssenko, Pavel A. Troshin|2020|Dyes Pigm.|186|108966|doi:10.1016/j.dyepig.2020.108966
DOI: 10.5517/ccdc.csd.cc25l8fh
title: CCDC 2013556: Experimental Crystal Structure Determination

description: Related Article: Gustavo de Miguel, Andrés Garzón-Ruiz, Amparo Navarro, Eva M. García-Frutos|2020|RSC Advances|10|42014|doi:10.1039/D0RA06451C
DOI: 10.5517/ccdc.csd.cc25xcl2
title: CCDC 2023264: Experimental Crystal Structure Determination

description: Related Article: Miao-Miao Hua, Le Ye, Qin-Wen Wang, Jia-Jun Ma, Zhi-Xin Gong, Qi Xu, Chao Shi, Yi Zhang|2020|J.Mater.Chem.C|8|16349|doi:10.1039/D0TC04386A
DOI: 10.5517/ccdc.csd.cc25xcm3
title: CCDC 2023265: Experimental Crystal Structure Determination

description: Related Article: Miao-Miao Hua, Le Ye, Qin-Wen Wang, Jia-Jun Ma, Zhi-Xin Gong, Qi Xu, Chao Shi, Yi Zhang|2020|J.Mater.Chem.C|8|16349|doi:10.1039/D0TC04386A
DOI: 10.25919/v9zc-be88
title: Parkes observations for project P595 semester 2020OCTS_02

description: We propose to continue the PULSE@Parkes project in which high school students from Australia and around the World use the Parkes radio telescope in a remote observing model to observe and analyse pulsar data. The data from some PULSE@Parkes observations are used to support the FERMI Gamma ray mission, other observations supplement the P456 Pulsar Timing Array project and the remainder were chosen in order to make a detailed analysis of pulsar timing irregularities and intermittency.
DOI: 10.6084/m9.figshare.13507848
title: Ridge_S1_wallshearstress_upstream_seabed.csv

description: Wall shear stress distribution of the upstream seabed of a puffer nest based on 2D CFD simulations of nest profile<br>
DOI: 10.6084/m9.figshare.13507848.v1
title: Ridge_S1_wallshearstress_upstream_seabed.csv

description: Wall shear stress distribution of the upstream seabed of a puffer nest based on 2D CFD simulations of nest profile<br>
DOI: 10.6084/m9.figshare.13507857
title: Valley_S2_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507857.v1
title: Valley_S2_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507926
title: Ridge_S1_wallshearstress_nest.csv

description: Wall shear stress distribution of the a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507854.v1
title: Ridge_S2_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507860.v1
title: Ridge_S1_cpdistribution.csv

description: Pressure coefficient distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507926.v1
title: Ridge_S1_wallshearstress_nest.csv

description: Wall shear stress distribution of the a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507854
title: Ridge_S2_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507863
title: Valley_S1_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507869
title: Ridge_S1_upstream_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507869.v1
title: Ridge_S1_upstream_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507863.v1
title: Valley_S1_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507866
title: Ridge_S1_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507872.v1
title: Ridge_S1_wallshearstress_downstream_seabed.csv

description: Wall shear stress distribution of the downstream seabed of a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507860
title: Ridge_S1_cpdistribution.csv

description: Pressure coefficient distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507866.v1
title: Ridge_S1_nest_velocity.csv

description: Velocity distribution inside a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.6084/m9.figshare.13507872
title: Ridge_S1_wallshearstress_downstream_seabed.csv

description: Wall shear stress distribution of the downstream seabed of a puffer nest based on 2D CFD simulations of nest profile
DOI: 10.15482/usda.adc/1520632
title: Long-Term Agroecosystem Research Network regions, 2018 version
DOI: 10.6084/m9.figshare.13507971.v1
title: Metabolic pathways of interest in P. fragi A13BB and associated gene clusters

description: Metabolic pathways of interest in P. fragi A13BB and associated gene clusters
DOI: 10.6084/m9.figshare.13507971
title: Metabolic pathways of interest in P. fragi A13BB and associated gene clusters

description: Metabolic pathways of interest in P. fragi A13BB and associated gene clusters
DOI: 10.5281/zenodo.59129
title: Martini water froze at 303 K

description: While doing some testing with Gromacs 2016 rc1, I managed to freeze Martini water boxes of 400 beads at 303.15 K; this happened with two independent initial configurations. I used the Martini Straight parameters. The simulation files, including trajectories (freezing occurs at 400 ns in system 1, at 325 ns in system 2), are available in this repository.
DOI: 10.5281/zenodo.639567
title: Martini water froze at 303 K

description: While doing some testing with Gromacs 2016 rc1, I managed to freeze Martini water boxes of 400 beads at 303.15 K; this happened with two independent initial configurations. I used the Martini Straight parameters. The simulation files, including trajectories (freezing occurs at 400 ns in system 1, at 325 ns in system 2), are available in this repository.
DOI: 10.5281/zenodo.51747
title: Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC

description: <strong>System: </strong>Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in water. <strong>Number of DMPC:</strong> 32.<br> <strong>Number of DMTAP:</strong> 96.<br> <strong>Number of Cl--ions:</strong> 96.<br> <strong>Number of waters:</strong> 5496. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)] with DMTAP modification by Gurtovenko et al. [<em>Biophys. J. </em><strong>86</strong> 3461 (2004)].<br> <strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 109 ns.<br> <strong>Previously equilibrated for:</strong> 31 ns.<br> <strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br> <strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br> <strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br> <strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publications: </strong>[1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 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.
DOI: 10.5281/zenodo.633513
title: Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC

description: <strong>System: </strong>Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in water. <strong>Number of DMPC:</strong> 32.<br> <strong>Number of DMTAP:</strong> 96.<br> <strong>Number of Cl--ions:</strong> 96.<br> <strong>Number of waters:</strong> 5496. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)] with DMTAP modification by Gurtovenko et al. [<em>Biophys. J. </em><strong>86</strong> 3461 (2004)].<br> <strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 109 ns.<br> <strong>Previously equilibrated for:</strong> 31 ns.<br> <strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br> <strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br> <strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br> <strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publications: </strong>[1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 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.
DOI: 10.5281/zenodo.51760
title: Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.1 M NaCl

description: <strong>System: </strong>Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.1 M NaCl solution. <strong>Number of DMPC:</strong> 32.<br> <strong>Number of DMTAP:</strong> 96.<br> <strong>Number of Na<sup>+</sup>-ions:</strong> 10.<br> <strong>Number of Cl<sup>-</sup>-ions:</strong> 106.<br> <strong>Number of waters:</strong> 5476. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)] with DMTAP modification by Gurtovenko et al. [<em>Biophys. J. </em><strong>86</strong> 3461 (2004)].<br> <strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 110 ns.<br> <strong>Previously equilibrated for:</strong> 11 ns.<br> <strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br> <strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br> <strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br> <strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publications: </strong>[1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 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.
DOI: 10.5281/zenodo.633571
title: Molecular dynamics simulation trajectory of a cationic lipid bilayer: 75/25 mol% DMTAP/DMPC in 0.1 M NaCl

description: <strong>System: </strong>Symmetric bilayer of cationic DMTAP (dimyristoyltrimethylammoniumpropane, 75 mol-%) and zwitterionic DMPC (dimyristoylphosphatidylcholine, 25 mol-%) lipids in 0.1 M NaCl solution. <strong>Number of DMPC:</strong> 32.<br> <strong>Number of DMTAP:</strong> 96.<br> <strong>Number of Na<sup>+</sup>-ions:</strong> 10.<br> <strong>Number of Cl<sup>-</sup>-ions:</strong> 106.<br> <strong>Number of waters:</strong> 5476. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)] with DMTAP modification by Gurtovenko et al. [<em>Biophys. J. </em><strong>86</strong> 3461 (2004)].<br> <strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 110 ns.<br> <strong>Previously equilibrated for:</strong> 11 ns.<br> <strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br> <strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br> <strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br> <strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publications: </strong>[1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 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.
DOI: 10.5281/zenodo.51635
title: Molecular dynamics simulation trajectory of a fully hydrated DMPC lipid bilayer

description: <strong>System: </strong>DMPC (dimyristoylphosphatidylcholine) bilayer in water. <strong>Number of lipids: </strong>128.<br> <strong>Number of waters:</strong> 5097. <strong>Lipid model:</strong> 'Berger' united-atom [<em>Biophys. J.</em> <strong>72</strong> 2002 (1997)].<br> <strong>Water model:</strong> SPC [In <em>Intermolecular Forces,</em> ed. Pullman. 331 (1981)]. <strong>Simulation engine:</strong> Gromacs 3.x [www.gromacs.org] <strong>Trajectory length:</strong> 110 ns.<br> <strong>Previously equilibrated for:</strong> 20 ns.<br> <strong>Sampling rate:</strong> every 10 ps. <strong>Time integration step:</strong> 2 fs. <strong>Thermodynamic ensemble:</strong> NpT. <br> <strong>Temperature coupling:</strong> 'Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with lipids and water coupled separately at T = 323 K.<br> <strong>Pressure coupling: '</strong>Berendsen' [<em>J. Chem. Phys.</em> <strong>81</strong> 3684 (1984)] with xy and z coupled separately at p = 1.0 bar. <strong>Electrostatics: </strong>PME [<em>J. Chem. Phys.</em> <strong>98</strong> 10089 (1993); <em>J. Chem. Phys.</em> <strong>103</strong> 8577 (1995)], real-space cutoff at 1.0 nm.<br> <strong>Van der Waals:</strong> Truncated at 1.0 nm. <strong>Constraints: </strong>Covalent bond lengths in lipids using LINCS [<em>J. Comput. Chem.</em> <strong>18</strong> 1463 (1997)], in water using SETTLE [J. Comput. Chem. <strong>13</strong> 952 (1992)]. <strong>Used in publications: </strong>[1] Markus S. Miettinen, Andrey A. Gurtovenko, Ilpo Vattulainen, and Mikko Karttunen: "Ion Dynamics in Cationic Lipid Bilayer Systems in Saline Solutions". <em>J. Phys. Chem. B</em> <strong>113</strong> 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.