cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/jvvvgpdy48.2
title: Thermal, optical and chemcial dataset of flat premixed Laminar CH4/air standard flames

description: This dataset contains measurements of the thermal and chemical properties of eleven laminar premixed methane-air standard flames previously defined by the DLR Institute of Combustion [1] using a flat flame burner. All properties refer to a height of 15 mm above the sintered porous metal plate. We complement the existing dataset with infrared thermal imaging, photographs, heat flux density measurements and OH*-chemiluminescence for each of the conditions. The thermal imaging data is acquired with a multispectral camera equipped with eight filters for different spectral bands. The filter specifications, as well as the laboratory conditions (temperature, humidity and barometric pressure), are given for each test. The heat flux density is measured with a water-cooled gage. The gage sensitivity, cooling water temperature and raw data are given below. The OH* chemiluminescence data [1] P. Weigand, R. Lückerath, and W. Meier, “Documentation of flat premixed laminar CH4/air standard flames: temperatures and species concentrations,” http//www.dlr. de/VT/Datenarchiv, no. March, 2003, [Online]. Available: http://www.dlr.de/vt/Portaldata/29/Resources/dokumente/ch4_air_flames.pdf.
DOI: 10.17632/r95j35g6jc.1
title: Structural basis for the modulation of human KCNQ4 by small-molecule drugs. Li et al

description: Unprocessed gels
DOI: 10.17632/vd88zjfvbr.1
title: 2020_Nov_ASIrs2_WB

description: Uncropped images of immunoblot
DOI: 10.17632/d45ktjgxz8.1
title: Fire simulation in compartments

description: Fire modelling for assess the impact of fires and the effectiveness of fire safety measures for building designs in performance-based design. Understanding of the processes involved in fire growth is improving and, thus, the technical basis for the fire models is improving. The capabilities, documentation, and support for a given fire model can change significantly over a short period of time. In addition, computer technology itself (both software and hardware) is advancing rapidly. In the past, a large mainframe computer was required to use most of the computer fire models. Today, the fire models can be run on personal computers. Computer models are simply computer programs that implement a mathematical model simulating a process or phenomenon. Computer models have been used for some time in the design and analysis of fire protection systems. Computer fire models are computer programs that implement a mathematical model simulating a process or phenomenon. Computer models have been used for some time in the design and analysis of fire protection systems, like sprinkler or gaseous agent suppression systems. Computer fire models, commonly known as design programs, have become the industry’s standard method for designing fire water supply, automatic sprinkler systems, and gaseous agent systems. These programs perform large numbers of tedious and lengthy calculations and provide the user with accurate, cost optimized designs in a fraction of the time required by manual procedures. Perhaps the most important attribute of computer fire models is their ability to predict the relevant fire behavior within their stated limitations. Models can be classified into two broad classes: (1) physical models and (2) mathematical models. Physical models attempt to reproduce fire phenomena in a simplified physical situation. Mathematical models are sets of equations that describe the behavior of a physical system. Mathematical models can be further classified into two classes: (1) Deterministic models and (2) Probabilistic models. Deterministic models are sets of equations that describe the behavior of a physical system. The resulting mathematical model can then be used to predict the behavior of real physical systems. Probabilistic models attempt to deal with the random nature of fire behavior, whereas deterministic models presume that, given a well-defined physical situation, fire growth and behavior are entirely determined.
DOI: 10.17632/zyy8sd479t.1
title: Dataset on baseline performance and sensitivity analysis of a prefabricated house in six climate zones in Australia

description: This dataset includes the results of baseline performance evaluation and sensitivity analysis of a prefabricated house in six climate zones in Australia. The performance parameters investigated are monthly heating loads, monthly cooling loads, monthly thermal discomfort hours (TDHs) and monthly daylight unsatisfied hours (DUHs) of the living room, study room, and rumpus room in the prefabricated house.
DOI: 10.17632/txms2vk6jb.1
title: MD_MAITcellLigands_i_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/wwxnsj66ks http://dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) https://data.mendeley.com/drafts/d9byds5hs6 http://dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) https://data.mendeley.com/drafts/kbvs2cdyjg http://dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) https://data.mendeley.com/drafts/tp62zb6rg4 http://dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020) https://data.mendeley.com/drafts/4d96x29xkp http://dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)
DOI: 10.17632/wwxnsj66ks.1
title: MD_MAITcellLigands_ii_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/txms2vk6jb http://dx.doi.org/10.17632/txms2vk6jb.1 (MD_MAITcellLigands_i_2020) https://data.mendeley.com/drafts/d9byds5hs6 http://dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) https://data.mendeley.com/drafts/kbvs2cdyjg http://dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) https://data.mendeley.com/drafts/tp62zb6rg4 http://dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020) https://data.mendeley.com/drafts/4d96x29xkp http://dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)
DOI: 10.17632/d9byds5hs6.1
title: MD_MAITcellLigands_MDiii_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/txms2vk6jb http://dx.doi.org/10.17632/txms2vk6jb.1 (MD_MAITcellLigands_i_2020) https://data.mendeley.com/drafts/wwxnsj66ks http://dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) https://data.mendeley.com/drafts/kbvs2cdyjg http://dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) https://data.mendeley.com/drafts/tp62zb6rg4 http://dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020) https://data.mendeley.com/drafts/4d96x29xkp http://dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)
DOI: 10.17632/kbvs2cdyjg.1
title: MD_MAITcellLigands_MDiv_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/txms2vk6jb http://dx.doi.org/10.17632/txms2vk6jb.1 (MD_MAITcellLigands_i_2020) https://data.mendeley.com/drafts/wwxnsj66ks http://dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) https://data.mendeley.com/drafts/d9byds5hs6 http://dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) https://data.mendeley.com/drafts/tp62zb6rg4 http://dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020) https://data.mendeley.com/drafts/4d96x29xkp http://dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)
DOI: 10.17632/tp62zb6rg4.1
title: MD_MAITcellLigands_MDv_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/txms2vk6jb http://dx.doi.org/10.17632/txms2vk6jb.1 (MD_MAITcellLigands_i_2020) https://data.mendeley.com/drafts/wwxnsj66ks http://dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) https://data.mendeley.com/drafts/d9byds5hs6 http://dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) https://data.mendeley.com/drafts/kbvs2cdyjg http://dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) https://data.mendeley.com/drafts/4d96x29xkp http://dx.doi.org/10.17632/4d96x29xkp.1 (MD_MAITcellLigands_vi_2020)
DOI: 10.17632/4d96x29xkp.1
title: MD_MAITcellLigands_MDvi_2020

description: The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell ligands, their ethinylated or fluorescence-labelled derivatives generated data that give insights beyond analysis of interactions observed in crystal structures of ternary ligand/MR1/TCR complexes. The data permit a MD weighted appreciation of the crystallographically observed interactions, thereby supporting drug design of MAIT cell ligand. They were notably generated from models of both, binary and ternary complexes of MAIT cell ligands to give insights into the formation of the ternary complexes. Analysis of torsional angles evinces induced-fit of the ligand in binary MR1 complexes upon formation of the corresponding ternary complexes. Radial distribution functions of water around the ethinylated ligands in binary MR1 complexes show that fluorescence labeling by copper(I)-catalyzed azide-alkyne cycloaddition can occur on covalently bound ligand. They also provide a first step to the risk assessment of photon-induced electron transfer (PET) in fluorophore-labelled ligand/MR1 complexes. The dataset contains: * Simulation Interactions Diagram Reports (pdf) and statistics of non-covalent interaction counts (xlsx) of molecular dynamics simulations of natural MAIT cell ligands and their ethinylated or fluorophore-reacted analogs in ternary and binary MR1/TCR and MR1 complexes, respectively. * Raw data of the molecular dynamics simulations: Desmond input and output files as generated by the implementation in Maestro molecular modelling package commercialized by Schrödinger Inc.; compressed; tar archives; The trajectory files found in the directories [MDsimulation_name]_trj have to be decompressed prior to visualization. The 4 simulations of the binary and ternary complexes of 5OERU and 5OPRU are found in archive_natural_ligands_5OERU.tar and archive_natural_ligands_5OPRU.tar. The 4 simulations of the ternary complexes of the R and S stereoisomers of their ethinylated analogues are contained in archive_ethinylated_ligands_SSRR_ternary.tar and archive_ethinylated_ligands_SSRS_ternary.tar while the simulations of the corresponding binary complexes are in archive_ethinylated_ligands_binary.tar. The 4 simulations of the binary complexes of the two stereoisomers of the fluorophore-reacted products are accessible in archive_fluorescent_ligands.tar. Links to other parts of the dataset: https://data.mendeley.com/drafts/txms2vk6jb http://dx.doi.org/10.17632/txms2vk6jb.1 (MD_MAITcellLigands_i_2020) https://data.mendeley.com/drafts/wwxnsj66ks http://dx.doi.org/10.17632/wwxnsj66ks.1 (MD_MAITcellLigands_ii_2020) https://data.mendeley.com/drafts/d9byds5hs6 http://dx.doi.org/10.17632/d9byds5hs6.1 (MD_MAITcellLigands_iii_2020) https://data.mendeley.com/drafts/kbvs2cdyjg http://dx.doi.org/10.17632/kbvs2cdyjg.1 (MD_MAITcellLigands_iv_2020) https://data.mendeley.com/drafts/tp62zb6rg4 http://dx.doi.org/10.17632/tp62zb6rg4.1 (MD_MAITcellLigands_v_2020)
DOI: 10.17632/bsfcgp927h.2
title: Proteomic Characterization of the Gastric Cancer Response to Chemo- and Targeted therapies Reveals Axis of the Immune and Metabolic Pathways

description: Herein, we set out to investigate the responses to first-line therapies (DOS, XELOX, and anti-HER2-based therapies) for GC through a comprehensive proteomic analysis. We constructed a GC cohort that covered three clinical therapy subcohorts, including a DOS subcohort (44 patients treated with DOS therapy), an XELOX subcohort (70 patients treated with XELOX therapy) and a HER2 subcohort (71 patients who received anti-HER2-based therapy).
DOI: 10.17632/zj3kjjw229.1
title: Hiroaki Kiyokawa - The perception of translucency induced by surface gloss.

description: This data folder contains the following contents; - The raw data obtained from experiment. - The R analysis codes for the raw data. - The Matlab analysis codes for computational modeling. - The Python codes for generating stimuli.