cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6345942
title: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1 (0-500ns)

Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files.

For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl50_x-xns.tar.gz)

Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (500-1000ns)

System: POPC bilayer in water

Number of lipids: 200 (100/leaflet)

Number of waters: 8880

Salt: CaCl2

Concentration: 50 mM

Number of cations: 8

Simulation time: 1000 ns (in this dataset 0-500ns)

Simulation engine: Desmond 2019-4

Temperature: 300 K

Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 2

In contrast to previous version, this version contains gromacs format trajectory file .xtc with corrected time steps.
DOI: 10.5281/zenodo.6345943
title: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl<sub>2</sub> part 1 (0-500ns) Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files. For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl50_x-xns.tar.gz) Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (500-1000ns) System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl<sub>2</sub> Concentration: 50 mM Number of cations: 8 Simulation time: 1000 ns (in this dataset 0-500ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl<sub>2</sub> part 2
DOI: 10.5281/zenodo.6618921
title: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl<sub>2</sub> part 1 (0-500ns) Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files. For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl50_x-xns.tar.gz) Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (500-1000ns) System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl<sub>2</sub> Concentration: 50 mM Number of cations: 8 Simulation time: 1000 ns (in this dataset 0-500ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 50 mM CaCl<sub>2</sub> part 2
DOI: 10.18746/bmth.data.00000330
title: Tool and Codes for Surrogate-assisted parametric calibration within DT
DOI: 10.5281/zenodo.6347738
title: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl<sub>2</sub> part 1 Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms). For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl100_x-xns.tar.gz) Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (750-1000ns). System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl<sub>2</sub> Concentration: 100 mM Number of cations: 16 Simulation time: 1000 ns (in this dataset 0-500ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl<sub>2</sub> part 2
DOI: 10.5281/zenodo.6618936
title: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl<sub>2</sub> part 1 Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms). For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl100_x-xns.tar.gz) Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (750-1000ns). System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl<sub>2</sub> Concentration: 100 mM Number of cations: 16 Simulation time: 1000 ns (in this dataset 0-500ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl<sub>2</sub> part 2
DOI: 10.5281/zenodo.10212636
title: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms).

For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl100_x-xns.tar.gz)

Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (750-1000ns).

System: POPC bilayer in water

Number of lipids: 200 (100/leaflet)

Number of waters: 8880

Salt: CaCl2

Concentration: 100 mM

Number of cations: 16

Simulation time: 1000 ns (in this dataset 0-500ns)

Simulation engine: Desmond 2019-4

Temperature: 300 K

Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2

In contrast to previous version, this version contains gromacs format trajectory file .xtc with corrected time steps.
DOI: 10.5281/zenodo.6347737
title: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

description: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms) and input files (.cfg, .msj, .cms).

For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl100_x-xns.tar.gz)

Dataset also contains Gromacs converted files (.xtc, .gro and .top). Converted trajectory contains equilibrated piece of the trajectory (750-1000ns).

System: POPC bilayer in water

Number of lipids: 200 (100/leaflet)

Number of waters: 8880

Salt: CaCl2

Concentration: 100 mM

Number of cations: 16

Simulation time: 1000 ns (in this dataset 0-500ns)

Simulation engine: Desmond 2019-4

Temperature: 300 K

Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2

In contrast to previous version, this version contains gromacs format trajectory file .xtc with corrected time steps.
DOI: 10.5517/ccdc.csd.cc25h9ww
title: CCDC 2010718: Experimental Crystal Structure Determination

description: Related Article: Yansong Jiang, Zijing Lu, Pengcheng Wang, Jianing Xu, Li Wang, Yong Fan|2020|Microporous and Mesoporous Materials|308|110568|doi:10.1016/j.micromeso.2020.110568
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc26l487
title: CCDC 2043218: Experimental Crystal Structure Determination

description: Related Article: Suryakanta Dehuri, Bamaprasad Bag|2024|J.Mol.Struct.|1302|137481|doi:10.1016/j.molstruc.2024.137481
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2gxsfm
title: CCDC 2291781: Experimental Crystal Structure Determination

description: Related Article: Pavlo V. Zadorozhnii, Ihor O. Pokotylo, Vadym V. Kiselev, Aleksandr V. Kharchenko|2023|Chem. Data Collect.|48|101093|doi:10.1016/j.cdc.2023.101093
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h814z
title: CCDC 2301630: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h8150
title: CCDC 2301631: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h8161
title: CCDC 2301632: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h8172
title: CCDC 2301633: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h8183
title: CCDC 2301634: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h8194
title: CCDC 2301635: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h81b5
title: CCDC 2301636: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h81c6
title: CCDC 2301637: Experimental Crystal Structure Determination

description: Related Article: Emily E. Nahon, Gareth R. Nelmes, Penelope J. Brothers, Jamie Hicks|2023|Chem.Commun.|59|14281|doi:10.1039/D3CC05182J
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fpswt
title: CCDC 2255277: Experimental Crystal Structure Determination

description: Related Article: Jagajiban Sendh, Jubaraj B. Baruah|2024|Polyhedron|249|116792|doi:10.1016/j.poly.2023.116792
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fpsyw
title: CCDC 2255279: Experimental Crystal Structure Determination

description: Related Article: Jagajiban Sendh, Jubaraj B. Baruah|2024|Polyhedron|249|116792|doi:10.1016/j.poly.2023.116792
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fpsxv
title: CCDC 2255278: Experimental Crystal Structure Determination

description: Related Article: Jagajiban Sendh, Jubaraj B. Baruah|2024|Polyhedron|249|116792|doi:10.1016/j.poly.2023.116792
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fy69x
title: CCDC 2262389: Experimental Crystal Structure Determination

description: Related Article: Yu-Hui Luo, Xue-Qi Tan, Feng-Yu Chen, Zhi-Yong Liu, Jie Li, Yun-Qiong Yang|2024|Polyhedron|249|116776|doi:10.1016/j.poly.2023.116776
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h80d6
title: CCDC 2301607: Experimental Crystal Structure Determination

description: Related Article: Arpan Paikar, Evan A. Martinez, David C. Powers|2024|Polyhedron|250|116798|doi:10.1016/j.poly.2023.116798
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h9stf
title: CCDC 2303325: Experimental Crystal Structure Determination

description: Related Article: Arpan Paikar, Evan A. Martinez, David C. Powers|2024|Polyhedron|250|116798|doi:10.1016/j.poly.2023.116798
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.10309216
title: Silicone induces pro-inflammatory response in 3D skin equivalent
DOI: 10.5281/zenodo.10309217
title: Silicone induces pro-inflammatory response in 3D skin equivalent
DOI: 10.6084/m9.figshare.24015105.v1
title: Anatomy and phylogenetic affinities of a new silesaurid assemblage from the Carnian beds of south Brazil

description: New specimens and the reassessment of many silesaurids have recently shed light on the origin and early evolution of dinosaurs and their close relatives. Yet, the group is relatively poorly represented in South America, an area that likely played an important role in dinosaurian origins. Since the discovery of <i>Sacisaurus agudoensis</i> from the Norian Caturrita Formation, only the fragmentary <i>Gamatavus antiquus</i> and <i>Amanasaurus nesbitti</i> have been reported from the Triassic of south Brazil. Here we describe disarticulated silesaurid remains from Waldsanga, one of the most important tetrapod-bearing localities of the Santa Maria Formation, which represent the second Carnian occurrence of the group in Brazil. The postcranial elements exhibit a combination of dinosauromorph symplesiomorphies and silesaurid diagnostic traits, showing that a conservative anatomy is pervasive among early dinosauromorphs. We also conducted a set of exploratory analyses to infer the phylogenetic relations of the new occurrence and the robustness of some of the most recent phylogenetic hypotheses in face of the increasing diversity of Silesauridae. This revealed a rather uncertain evolutionary scenario not only for Silesauridae, but for early dinosauromorphs in general.
DOI: 10.6084/m9.figshare.24259564
title: A new typothoracine aetosaur (Archosauria, Pseudosuchia) from the Upper Triassic of India with insights on biostratigraphy, diversification, and paleobiogeography

description: A new typothoracine aetosaur is described based on multiple isolated and articulated left paramedian and lateral osteoderms recovered from the Upper Triassic lower Dharmaram Formation of India. The partial carapace of the new taxon is reconstructed as strongly discoidal based on the curvature of the paramedian osteoderms with the widest one positioned dorsal to the mid-dorsal trunk vertebra. Asymmetric lateral osteoderms with acute flexion are considered as precaudals with the angle of flexion decreasing posteriorly. Phylogenetic analysis recovered the new taxon as deeply nested within the clades Typothoracinae and Paratypothoracini, and a sister taxon to <i>Kocurypelta silvestris</i>. The autapomorphic characters involving paramedian osteoderms dorsal to the trunk vertebrae include dorsal surface ornamented by large, irregular pits surrounding the dorsal eminence and radiating ridges in other areas, straight anterior margin of the anteromedial corner of the anterior bar in dorsal view, and raised or ridged and ornamented posteromedial corner. The current study highlights the significance of the new aetosaur, and the age of the lower Dharamaram Formation is modified here as mid-Norian to Rhaetian based on global correlation with other coeval horizons. The recovery of this taxon marks the first record of Paratypothoracini from high paleolatitudes of the Gondwanan region. The study corroborates the earlier findings of a strong Laurasian faunal influx in India during the Late Triassic suggesting possible land bridges and/or conducive environmental conditions for faunal dispersal. http://zoobank.org/urn:lsid:zoobank.org:pub:FCC37C0E-107F-4B15-9460-4E802B465865
DOI: 10.6084/m9.figshare.24259564.v1
title: A new typothoracine aetosaur (Archosauria, Pseudosuchia) from the Upper Triassic of India with insights on biostratigraphy, diversification, and paleobiogeography

description: A new typothoracine aetosaur is described based on multiple isolated and articulated left paramedian and lateral osteoderms recovered from the Upper Triassic lower Dharmaram Formation of India. The partial carapace of the new taxon is reconstructed as strongly discoidal based on the curvature of the paramedian osteoderms with the widest one positioned dorsal to the mid-dorsal trunk vertebra. Asymmetric lateral osteoderms with acute flexion are considered as precaudals with the angle of flexion decreasing posteriorly. Phylogenetic analysis recovered the new taxon as deeply nested within the clades Typothoracinae and Paratypothoracini, and a sister taxon to <i>Kocurypelta silvestris</i>. The autapomorphic characters involving paramedian osteoderms dorsal to the trunk vertebrae include dorsal surface ornamented by large, irregular pits surrounding the dorsal eminence and radiating ridges in other areas, straight anterior margin of the anteromedial corner of the anterior bar in dorsal view, and raised or ridged and ornamented posteromedial corner. The current study highlights the significance of the new aetosaur, and the age of the lower Dharamaram Formation is modified here as mid-Norian to Rhaetian based on global correlation with other coeval horizons. The recovery of this taxon marks the first record of Paratypothoracini from high paleolatitudes of the Gondwanan region. The study corroborates the earlier findings of a strong Laurasian faunal influx in India during the Late Triassic suggesting possible land bridges and/or conducive environmental conditions for faunal dispersal. http://zoobank.org/urn:lsid:zoobank.org:pub:FCC37C0E-107F-4B15-9460-4E802B465865