cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc27htn7
title: CCDC 2070789: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27htp8
title: CCDC 2070790: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27htq9
title: CCDC 2070791: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27htrb
title: CCDC 2070792: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27htsc
title: CCDC 2070793: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27httd
title: CCDC 2070794: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5517/ccdc.csd.cc27htvf
title: CCDC 2070795: Experimental Crystal Structure Determination

description: Related Article: Wei-Qiang Liao, Yu-Ling Zeng, Yuan-Yuan Tang, Hang Peng, Jun-Chao Liu, Ren-Gen Xiong|2021|J.Am.Chem.Soc.|143|21685|doi:10.1021/jacs.1c11000
DOI: 10.5281/zenodo.5820694
title: uprolls2021-p

description: This deposit serves as a long-term archive for the unprocessed raw data behind the uprolls2021 table in my comprehensive dataset on religion and politics in India, which is available at https://github.com/raphael-susewind/india-religion-politics/tree/master/uprolls2021
DOI: 10.5281/zenodo.5820693
title: uprolls2021-p

description: This deposit serves as a long-term archive for the unprocessed raw data behind the uprolls2021 table in my comprehensive dataset on religion and politics in India, which is available at https://github.com/raphael-susewind/india-religion-politics/tree/master/uprolls2021
DOI: 10.6073/pasta/151165913a96fcbace045df7c99425c1
title: Experimental Understory Food Web data in the El Verde area of the Luquillo Experimental Forest

description: These data include date, treatment, block number, number of coquies, number of anoles, number of insects collected on two sticky traps, number of insects counted on 4 Piper glabrescens and 4 Manilkara bidentata seedlings, percent herbivory on the aforementioned plants and number of spiders. All these measurements were taken within exclosures for closed controls, anole exclusions, coqui exclusions and total exclusions. Open controls were sampled from an area of similar dimension not enclosed in an exclosure.
DOI: 10.18430/m37rji
title: X-ray diffraction data for the bthTX-II variant b, from Bothrops jararacussu venom, complexed with stearic acid (7RJI)
DOI: 10.18430/m37rjz
title: X-ray diffraction data for the bthTX-II variant a, from Bothrops jararacussu venom, complexed with benzoic acid (7RJZ)
DOI: 10.5281/zenodo.5822960
title: Raw data for "Modular Pulse Program Generation for NMR Supersequences"

description: Raw data for the paper <em>Modular Pulse Program Generation for NMR Supersequences</em>, which accompanies the GENESIS website for automatic generation of NOAH pulse programmes. Please note that this contains data only, not any of the accompanying figures. The same datasets may alternatively be downloaded from GitHub, if preferred: https://github.com/yongrenjie/genesis-paper/releases/tag/final-revision For the figures, and the scripts used to generate them, please see https://github.com/yongrenjie/genesis-paper (the repository readme contains detailed instructions on reproducing the figures) For the GENESIS source code and a LaTeX version of the paper itself, please see https://github.com/yongrenjie/genesis For the GENESIS website itself, please see https://nmr-genesis.co.uk
DOI: 10.5281/zenodo.5822959
title: Raw data for "Modular Pulse Program Generation for NMR Supersequences"

description: Raw data for the paper <em>Modular Pulse Program Generation for NMR Supersequences</em>, which accompanies the GENESIS website for automatic generation of NOAH pulse programmes. Please note that this contains data only, not any of the accompanying figures. The same datasets may alternatively be downloaded from GitHub, if preferred: https://github.com/yongrenjie/genesis-paper/releases/tag/final-revision For the figures, and the scripts used to generate them, please see https://github.com/yongrenjie/genesis-paper (the repository readme contains detailed instructions on reproducing the figures) For the GENESIS source code and a LaTeX version of the paper itself, please see https://github.com/yongrenjie/genesis For the GENESIS website itself, please see https://nmr-genesis.co.uk
DOI: 10.5281/zenodo.5822962
title: Supplementary Data for "Sequencing the Pandemic: Rapid and High-Throughput Processing and Analysis of COVID-19 Clinical Samples for 21st Century Public Health"

description: Supplementary material for F1000 methods manuscript. Includes raw sequencing metrics for two COVID sequencing methodologies, as well as a complete cost breakdown for each methodology.
DOI: 10.5281/zenodo.5822961
title: Supplementary Data for "Sequencing the Pandemic: Rapid and High-Throughput Processing and Analysis of COVID-19 Clinical Samples for 21st Century Public Health"

description: Supplementary material for F1000 methods manuscript. Includes raw sequencing metrics for two COVID sequencing methodologies, as well as a complete cost breakdown for each methodology.
DOI: 10.15468/sx6jcz
title: New species, synonymies and records in the genus Rhagovelia Mayr, 1865 (Hemiptera: Heteroptera: Veliidae) from Colombia

description: This dataset contains the digitized treatments in Plazi based on the original journal article Galindo-Malagón, Ximena Alejandra, Mondragón-F, Silvia Patricia, Morales, Irina, Moreira, Felipe Ferraz Figueiredo (2022): New species, synonymies and records in the genus Rhagovelia Mayr, 1865 (Hemiptera: Heteroptera: Veliidae) from Colombia. Zootaxa 5087 (1): 1-34, DOI: https://doi.org/10.11646/zootaxa.5087.1.1
DOI: 10.5281/zenodo.5822710
title: Dataset for paper entitled 'Quantification of strain fields and grain refinement in Ti-6Al-4V inter-pass rolled wire-arc AM by EBSD misorientation analysis'.

description: Dataset for paper entitled 'Quantification of strain fields and grain refinement in Ti-6Al-4V inter-pass rolled wire-arc AM by EBSD misorientation analysis'. doi: https://doi.org/10.1016/j.matchar.2020.110673
DOI: 10.5281/zenodo.5822709
title: Dataset for paper entitled 'Quantification of strain fields and grain refinement in Ti-6Al-4V inter-pass rolled wire-arc AM by EBSD misorientation analysis'.

description: Dataset for paper entitled 'Quantification of strain fields and grain refinement in Ti-6Al-4V inter-pass rolled wire-arc AM by EBSD misorientation analysis'. doi: https://doi.org/10.1016/j.matchar.2020.110673
DOI: 10.5281/zenodo.5822997
title: Dataset for paper entitled, 'Confirmation of rapid-heating β recrystallization in wire-arc additively manufactured Ti-6Al-4V'.

description: Dataset for paper entitled, 'Confirmation of rapid-heating β recrystallization in wire-arc additively manufactured Ti-6Al-4V'. doi: https://doi.org/10.1016/j.mtla.2020.100857
DOI: 10.5281/zenodo.4568113
title: Dataset (I) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of<strong> 1</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.5822996
title: Dataset for paper entitled, 'Confirmation of rapid-heating β recrystallization in wire-arc additively manufactured Ti-6Al-4V'.

description: Dataset for paper entitled, 'Confirmation of rapid-heating β recrystallization in wire-arc additively manufactured Ti-6Al-4V'. doi: https://doi.org/10.1016/j.mtla.2020.100857
DOI: 10.5281/zenodo.4568112
title: Dataset (I) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of<strong> 1</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.4572444
title: Dataset (II) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of <strong>1</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.4572443
title: Dataset (II) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of <strong>1</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.4561797
title: Dataset (III) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of <strong>2</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.4561796
title: Dataset (III) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of <strong>2</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).
DOI: 10.5281/zenodo.4563896
title: Dataset (IV) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

description: MD simulation data of <strong>2</strong> related to the publication Pantsar et al.: <em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em> Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files). All datasets related to this publication: https://doi.org/10.5281/zenodo.4568113(compound <strong>1</strong>; dataset: I) https://doi.org/10.5281/zenodo.4572444 (compound <strong>1</strong>; dataset: II) https://doi.org/10.5281/zenodo.4561797(compound <strong>2</strong>; dataset: III) https://doi.org/10.5281/zenodo.4563896 (compound <strong>2</strong>; dataset: IV) https://doi.org/10.5281/zenodo.5563359 (<strong>SB203580</strong>; dataset: V) https://doi.org/10.5281/zenodo.5563655 (<strong>SB203580</strong>; dataset: VI) https://doi.org/10.5281/zenodo.5564118 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII) https://doi.org/10.5281/zenodo.5564208 (compound <strong>1</strong> simulated in compound <strong>2</strong> metastable state <strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII) https://doi.org/10.5281/zenodo.5564586 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: IX) https://doi.org/10.5281/zenodo.5570882 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: X) https://doi.org/10.5281/zenodo.5571352 (well-tempered metadynamics simulations of compounds <strong>1</strong> and <strong>2</strong>; dataset: XI) The datasets include original Desmond raw-trajectories (datasets I–VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX–XI).