cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.12853137.v1
title: Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities

description: Letrozole and metronidazole are two commonly used drugs for the management of breast cancer and parasitic infections, respectively. This manuscript attempts to study their structure, geometry, search for stable conformers using relaxed potential energy scan, spectral properties, quantum mechanical properties like energy and reactivity descriptors, intra molecular electron transfer properties, non-linear properties etc using various computational tools. It is found that these compounds will form a self-assembly with graphene sheets and fullerenes and exhibit a surface-enhanced Raman spectra and enhancement in non-linear optical properties when compared to the single molecule. The electronic absorption behavior of the compounds was studied using TD-DFT method. Global chemical reactivity descriptors and activity sites toward electrophilic and nucleophilic attack have been discussed. Studies of intra molecular electron transfer gave information about the relative stability of the compounds. Molecular docking studies indicate that the pure compounds and their self-assemblies with graphene have excellent biological activities. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12853146
title: Computational improvement of small-molecule inhibitors of <i>Bacillus anthracis</i> protective antigen activation through isostere-based substitutions

description: There has recently been interest in the development of small-molecule inhibitors of the oligomerization of <i>Bacillus anthracis</i> protective antigen for therapeutic use. Some of the proposed lead compounds have, however, unfavorable solubility in aqueous medium, which prevents their clinical use. In this computational work, we have designed several hundreds of derivatives with progressively higher hydro-solubility and tested their ability to dock the relevant binding cavity. The highest-ranking docking hits were then subjected to 125 ns-long simulations to ascertain the stability of the binding modes. Several of the potential candidates performed quite disappointingly, but two molecules showed very stable binding modes throughout the complete simulations. Besides the identification of these two promising leads, these molecular dynamics simulations allowed the discovery of several insights that shall prove useful in the further improvement of these candidates toward higher potency and stability. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12853146.v1
title: Computational improvement of small-molecule inhibitors of <i>Bacillus anthracis</i> protective antigen activation through isostere-based substitutions

description: There has recently been interest in the development of small-molecule inhibitors of the oligomerization of <i>Bacillus anthracis</i> protective antigen for therapeutic use. Some of the proposed lead compounds have, however, unfavorable solubility in aqueous medium, which prevents their clinical use. In this computational work, we have designed several hundreds of derivatives with progressively higher hydro-solubility and tested their ability to dock the relevant binding cavity. The highest-ranking docking hits were then subjected to 125 ns-long simulations to ascertain the stability of the binding modes. Several of the potential candidates performed quite disappointingly, but two molecules showed very stable binding modes throughout the complete simulations. Besides the identification of these two promising leads, these molecular dynamics simulations allowed the discovery of several insights that shall prove useful in the further improvement of these candidates toward higher potency and stability. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12853019.v2
title: Plastid dataset for phylogenetic reconstruction of ferns

description: this is a plastid protein coding gene data set of 82 ferns using concatenation of 75 conserved plastid genes
DOI: 10.6084/m9.figshare.12853019.v1
title: plastid dataset for phylogenetic reconstruction of ferns

description: this is a plastid protein coding gene data set of 82 ferns using concatenation of 75 conserved plastid genes
DOI: 10.5281/zenodo.3997143
title: SIM4NEXUS target scenario data from IMAGE 3.0 model

description: Target scenario dataset aiming for improvement in different nexus sectors developed for the H2020 project SIM4NEXUS using the IMAGE 3.0 integrated assessment model framework.
DOI: 10.5281/zenodo.3997142
title: SIM4NEXUS target scenario data from IMAGE 3.0 model

description: Target scenario dataset aiming for improvement in different nexus sectors developed for the H2020 project SIM4NEXUS using the IMAGE 3.0 integrated assessment model framework.
DOI: 10.5281/zenodo.3953878
title: EveOut: Reproducible Event Dataset for Studying and Analyzing the Complex Event-Outlet Relationship

description: We present a dataset of 77,545 news events collected between January 2019 and May 2020. We selected the top five news outlets based on Alexa Global Rankings and retrieved all the events reported in English by these outlets using the Event Registry API. Our dataset can be used as a resource to analyze and learn the relationship between events and their selection by the chosen outlets. It is primarily intended to be used by researchers studying bias in event selection. However, it may also be used to study the geographical, temporal, categorical and several other aspects of the events. We demonstrate the value of the resource in developing novel applications in the digital humanities with motivating use cases such as the Outlet Prediction task given the event details and analysis of event-selection bias.
DOI: 10.5281/zenodo.3953877
title: EveOut: Reproducible Event Dataset for Studying and Analyzing the Complex Event-Outlet Relationship

description: We present a dataset of 77,545 news events collected between January 2019 and May 2020. We selected the top five news outlets based on Alexa Global Rankings and retrieved all the events reported in English by these outlets using the Event Registry API. Our dataset can be used as a resource to analyze and learn the relationship between events and their selection by the chosen outlets. It is primarily intended to be used by researchers studying bias in event selection. However, it may also be used to study the geographical, temporal, categorical and several other aspects of the events. We demonstrate the value of the resource in developing novel applications in the digital humanities with motivating use cases such as the Outlet Prediction task given the event details and analysis of event-selection bias.
DOI: 10.6084/m9.figshare.12847844
title: Fig6B_modifiedSplitter_adjustTidalVolume_Patients_C_C_increase: Variables for pair C-C, where the Tidal Volume of one patient was increased by 30% whilst maintaining the other patient constant. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847844.v1
title: Fig6B_modifiedSplitter_adjustTidalVolume_Patients_C_C_increase: Variables for pair C-C, where the Tidal Volume of one patient was increased by 30% whilst maintaining the other patient constant. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847847
title: Fig3B_standardSplitter_PressureVolumeFlow_PatientModelsAtoD_LungModelD: Variables for a patient with a lung model D (severe, 40% reduction) from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847847.v1
title: Fig3B_standardSplitter_PressureVolumeFlow_PatientModelsAtoD_LungModelD: Variables for a patient with a lung model D (severe, 40% reduction) from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847850
title: Fig5B_modifiedSplitter_normaliseTidalVolume_dissimilarPatientModels_Patien ts_A_B: Variables for patient pair A-B where tidal volume was normalised using the proposed Modified Splitter. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847850.v1
title: Fig5B_modifiedSplitter_normaliseTidalVolume_dissimilarPatientModels_Patien ts_A_B: Variables for patient pair A-B where tidal volume was normalised using the proposed Modified Splitter. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847853
title: Fig4B_standardSplitter_comparison_PressureVolumeFlow_dissimilarPatientMode ls_Patients_A_D: Variables for patient pair A-C. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847853.v1
title: Fig4B_standardSplitter_comparison_PressureVolumeFlow_dissimilarPatientMode ls_Patients_A_D: Variables for patient pair A-C. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847856
title: Fig6B_modifiedSplitter_adjustTidalVolume_Patients_C_C_baseline: Variables for pair C-C, where no alteration was made. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847856.v1
title: Fig6B_modifiedSplitter_adjustTidalVolume_Patients_C_C_baseline: Variables for pair C-C, where no alteration was made. from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.
DOI: 10.6084/m9.figshare.12847859
title: Fig3B_standardSplitter_PressureVolumeFlow_PatientModelsAtoD_LungModelB: Variables for a patient with a lung model B (mild ARDS, 20% reduction with respect to A) from A simulated single ventilator/dual patient ventilation strategy for acute respiratory distress syndrome during the COVID-19 pandemic

description: The potential for acute shortages of ventilators at the peak of the COVID-19 pandemic has raised the possibility of needing to support two patients from a single ventilator. To provide a system for understanding and prototyping designs, we have developed a mathematical model of two patients supported by a mechanical ventilator. We propose a standard set-up where we simulate the introduction of T-splitters to supply air to two patients and a modified set-up where we introduce a variable resistance in each inhalation pathway and one-way valves in each exhalation pathway. Using the standard set-up, we demonstrate that ventilating two patients with mismatched lung compliances from a single ventilator will lead to clinically significant reductions in tidal volume in the patient with the lowest respiratory compliance. Using the modified set-up, we demonstrate that it could be possible to achieve the same tidal volumes in two patients with mismatched lung compliances, and we show that the tidal volume of one patient can be manipulated independently of the other. The results indicate that, with appropriate modifications, two patients could be supported from a single ventilator with independent control of tidal volumes.