cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2hh2qt
title: CCDC 2308406: Experimental Crystal Structure Determination

description: Related Article: Ayan A. Zhumekenov, Yongxin Li, Yifan Zhou, Natalia Yantara, Anil Kanwat, Benny Febriansyah, Darrell Jun Jie Tay, Hesham R. Abuzeid, Yeow Boon Tay, Emha Bayu Miftahullatif, Kedar Hippalgaonkar, Sumod A. Pullarkat, Jun Yin, Nripan Mathews|2024|J.Am.Chem.Soc.|146|6706|doi:10.1021/jacs.3c12891
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.cc2hh2rv
title: CCDC 2308407: Experimental Crystal Structure Determination

description: Related Article: Ayan A. Zhumekenov, Yongxin Li, Yifan Zhou, Natalia Yantara, Anil Kanwat, Benny Febriansyah, Darrell Jun Jie Tay, Hesham R. Abuzeid, Yeow Boon Tay, Emha Bayu Miftahullatif, Kedar Hippalgaonkar, Sumod A. Pullarkat, Jun Yin, Nripan Mathews|2024|J.Am.Chem.Soc.|146|6706|doi:10.1021/jacs.3c12891
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.cc2hk429
title: CCDC 2310370: Experimental Crystal Structure Determination

description: Related Article: Lin-Lin Ma, You Zhou, Yong-Xing Tang, Ting Chen, Zheng-Hao Wang, Yan-Dong Wu, Jun-Gang Wang, An-Xin Wu|2024|J.Org.Chem.|89|3941|doi:10.1021/acs.joc.3c02761
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.cc2hk43b
title: CCDC 2310371: Experimental Crystal Structure Determination

description: Related Article: Lin-Lin Ma, You Zhou, Yong-Xing Tang, Ting Chen, Zheng-Hao Wang, Yan-Dong Wu, Jun-Gang Wang, An-Xin Wu|2024|J.Org.Chem.|89|3941|doi:10.1021/acs.joc.3c02761
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.cc2hxl89
title: CCDC 2321381: Experimental Crystal Structure Determination

description: Related Article: Mengyao Tang, Mengyao Yuan, Shibin Hong, Qianwen Jiang, Huanchao Gu, Xiaoyu Yang|2024|Org.Lett.|26|1914|doi:10.1021/acs.orglett.4c00266
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.cc2hxl9b
title: CCDC 2321382: Experimental Crystal Structure Determination

description: Related Article: Mengyao Tang, Mengyao Yuan, Shibin Hong, Qianwen Jiang, Huanchao Gu, Xiaoyu Yang|2024|Org.Lett.|26|1914|doi:10.1021/acs.orglett.4c00266
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.cc2hyp6c
title: CCDC 2322433: Experimental Crystal Structure Determination

description: Related Article: Yousuke Yamaoka, Hidetaka Imahori, Motoki Namioka, Ryo Nishina, Yukiko Kobori, Motoki Ueda, Mitsuru Shindo, Kiyosei Takasu|2024|Org.Lett.|26|1896|doi:10.1021/acs.orglett.4c00202
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.cc2hyp7d
title: CCDC 2322434: Experimental Crystal Structure Determination

description: Related Article: Yousuke Yamaoka, Hidetaka Imahori, Motoki Namioka, Ryo Nishina, Yukiko Kobori, Motoki Ueda, Mitsuru Shindo, Kiyosei Takasu|2024|Org.Lett.|26|1896|doi:10.1021/acs.orglett.4c00202
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.cc2hzgml
title: CCDC 2323190: Experimental Crystal Structure Determination

description: Related Article: Tuanli Yao, Jun-E She, Tao Li, Xiangyang Qin|2024|Org.Lett.|26|2018|doi:10.1021/acs.orglett.4c00089
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.cc2j1hjm
title: CCDC 2325140: Experimental Crystal Structure Determination

description: Related Article: Shaodong Liu, Liang Cheng, Li Liu|2024|Org.Lett.|26|1902|doi:10.1021/acs.orglett.4c00204
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.cc2j2pmy
title: CCDC 2326290: Experimental Crystal Structure Determination

description: Related Article: Ke Cen, Jiajing Bao, Xudong Wang, Hailong Tian, Yun Wang, Jinghan Gui|2024|J.Am.Chem.Soc.|146|6481|doi:10.1021/jacs.4c01016
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.cc26gx6t
title: CCDC 2040116: Experimental Crystal Structure Determination

description: Related Article: Om Prakash, Pavel Chábera, Nidhi Kaul, Valtýr F. Hlynsson, Nils W. Rosemann, Iria Bolaño Losada, Yen Tran Hoang Hai, Ping Huang, Jesper Bendix, Tore Ericsson, Lennart Häggström, Arvind Kumar Gupta, Daniel Strand, Arkady Yartsev, Reiner Lomoth, Petter Persson, Kenneth Wärnmark|2024|Inorg.Chem.|63|4461|doi:10.1021/acs.inorgchem.3c03972
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.cc26gx7v
title: CCDC 2040117: Experimental Crystal Structure Determination

description: Related Article: Om Prakash, Pavel Chábera, Nidhi Kaul, Valtýr F. Hlynsson, Nils W. Rosemann, Iria Bolaño Losada, Yen Tran Hoang Hai, Ping Huang, Jesper Bendix, Tore Ericsson, Lennart Häggström, Arvind Kumar Gupta, Daniel Strand, Arkady Yartsev, Reiner Lomoth, Petter Persson, Kenneth Wärnmark|2024|Inorg.Chem.|63|4461|doi:10.1021/acs.inorgchem.3c03972
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.cc2j8m3k
title: CCDC 2331978: Experimental Crystal Structure Determination

description: Related Article: Ying Wang, Zhi-Jie Jiang, Dong-Rong Wang, Weigang Lu, Dan Li|2024|J.Am.Chem.Soc.|146|6955|doi:10.1021/jacs.3c14610
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.8028599
title: Molecular dynamics simulations of hyaluronan octamer–tetrapeptide mixtures

description: To cite: Riopedre-Fernandez, M.; Biriukov, D.; Dračínský, M.; Martinez-Seara, H. Hyaluronan-arginine enhanced and dynamic interaction emerges from distinctive molecular signature due to electrostatics and side-chain specificity. Carbohydr. Polym. 2024, 325, 121568. DOI: 10.1016/j.carbpol.2023.121568

MD simulations of hyaluronan octamer (HA8) with tetrapeptides. Simulation files and molecular topologies are provided.

Tetrapeptides simulated: tetraarginine (R4), tetralysine (K4), tetraalanine (A4), tetraproline (P4), tetraglycine (G4), arginine-lysine-arginine-lysine (RKRK), and tetraglutamic acid (E4).

Two force fields were compared: CHARMM (version charmm36-jul2020.ff.tgz from http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs) and prosECCo75 (https://gitlab.com/sparkly/prosecco/prosECCo75).

Each simulation contained one hyaluronan polymer, one tetrapeptide, CHARMM-specific TIP3P water, and potassium counterions (standard "K" model in CHARMM and "K_s" model in prosECCo75) when necessary.

We also additionally performed: (i) reference simulations with only hyaluronan octamer and potassium counterions; (ii) reference simulations with only R4 or K4 peptide and chloride counterions; (iii) simulations with two peptides (R4, K4, or G4) and two hyaluronan octamers.

Simulations were done in Gromacs.

Length - at least 1 µs, prolonged till 2 µs for prosECCo75 systems with R4, K4, or G4 peptides.

Temperature - 300 K.

For peer-reviewing process, extracted PDB configurations (a configuration every 10 ns of 2 μs simulations excluding the first 100 ns of equilibration) from selected systems were separately uploaded to http://doi.org/10.5281/zenodo.8423276
DOI: 10.5281/zenodo.10404336
title: IST-editing: Infinite spatial transcriptomic editing in a generated gigapixel mouse pup

description: Mouse pup data (Xenium, main results):



Mouse.zip: Training data

dapi_raw.tif: The raw dapi WSI

dapi_gen.tif: The generated dapi WSI by IST-editing

he_raw.tif: The raw H&E WSI

he_gen.tif: The generated H&E WSI by IST-editing


Mouse brain data (Vizgen, supplementary results):



brain_60988.zip: Training data from two brain sections 

609882_raw.tif: The raw dapi WSI for mouse with ID 609882

609882_trn.tif: The generated WSI on the training brain section

609882_tst.tif: The generated WSI on the test  brain section

609889_raw.tif: The raw dapi WSI for mouse with ID 609889

609889_trn.tif: The generated WSI on the training brain section

609889_tst.tif: The generated WSI on the test  brain section
DOI: 10.5281/zenodo.10404337
title: IST-editing: Infinite spatial transcriptomic editing in a generated gigapixel mouse pup

description: Mouse.zip: Training data

dapi_raw.tif: The raw dapi WSI

dapi_gen.tif: The generated dapi WSI by IST-editing

he_raw.tif: The raw H&E WSI

he_gen.tif: The generated H&E WSI by IST-editing
DOI: 10.5281/zenodo.10816781
title: IST-editing: Infinite spatial transcriptomic editing in a generated gigapixel mouse pup

description: Mouse pup data (Xenium, main results):



Mouse.zip: Training data

dapi_raw.tif: The raw dapi WSI

dapi_gen.tif: The generated dapi WSI by IST-editing

he_raw.tif: The raw H&E WSI

he_gen.tif: The generated H&E WSI by IST-editing


Mouse brain data (Vizgen, supplementary results):



brain_60988.zip: Training data from two brain sections 

609882_raw.tif: The raw dapi WSI for mouse with ID 609882

609882_trn.tif: The generated WSI on the training brain section

609882_tst.tif: The generated WSI on the test  brain section

609889_raw.tif: The raw dapi WSI for mouse with ID 609889

609889_trn.tif: The generated WSI on the training brain section

609889_tst.tif: The generated WSI on the test  brain section
DOI: 10.5519/qd.w14ld2vf
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (44 records)
DOI: 10.34740/kaggle/dsv/7859220
title: ⏳ endoflife.date database (duckdb)
DOI: 10.5281/zenodo.10325337
title: A Programmable Hybrid Digital Chemical Information Processor based on the Belousov-Zhabotinsky Reaction
DOI: 10.5281/zenodo.10325338
title: A Programmable Hybrid Digital Chemical Information Processor based on the Belousov-Zhabotinsky Reaction
DOI: 10.6084/m9.figshare.25423156
title: Supplementary Material for: Kaempferol ameliorated alcoholic hepatitis through improving intestinal barrier function by targeting miRNA-155 signaling

description: Introduction: To investigate the effect and mechanism of Kaempferol on alcoholic steatohepatitis. Methods: C57BL/6 N mice were utilized to establish Binge-on-Chronic alcohol exposure mice model. Kaempferol was given as the interventional drug to chronic alcohol-fed mice for six weeks to assess its effects. In vitro, intestinal epithelial Caco-2 cells were stimulated by alcohol, and miRNA-155 mimics were used to further study the effect of kaempferol to miRNA-155 signaling in intestinal epithelial cells. HE staining and oil red O staining were used to observe the liver and intestinal tissue damage in each group of mice, and ALT, AST, IL-1B and TNF-a were detected by kits; LPS expression was detected by ELISA kit, and the expression of IL-1B and TNF-a was assessed by qRT-PCR; activated inflammatory response of liver and colon tissue and the related signalling pathway activation. Results: Kaempferol treatment significantly improved pathological changes such as steatosis and vacuolated lesions in liver tissue of the alcohol diet model group, and reduced serum ALT and AST enzyme activities and liver tissue interleukin-1β and tumour necrosis factor-α mRNA expression levels. Kaempferol significantly reduced the expression of miRNA-155 in the intestinal tissue of alcohol-fed mice, significantly increased their SOCS1 protein expression, inhibited the activation of nuclear factor kappa-B and significantly increased the production of the intestinal tight junction proteins occludin and ZO-1. What's more, kaempferol significantly reduced serum LPS levels in ASH mice. In vitro experiments showed that compared with the control group, kaempferol significantly inhibited the expression level of miRNA-155 in Caco-2 cells under ethanol exposure, decreased the activation of nuclear factor kappa-B, led to an increase in the expression of SOCS1 protein, and increased the production level of occludin protein in Caco-2 cells under the effect of alcohol. In contrast, overexpression of miRNA-155 significantly decreased occludin and SOCS1 protein production and increased nuclear factor kappa-B activation levels in Caco-2 cells, and the administration of kaempferol significantly inhibited this effect. Conclusion: Kaempferol improved the stability of gut barrier function to ameliorate hepatic injury induced by alcohol intake through enhancing occludin protein expression, by targeting miR-155 to inhibit the excessive inflammatory response in the intestine.
DOI: 10.6084/m9.figshare.25423156.v1
title: Supplementary Material for: Kaempferol ameliorated alcoholic hepatitis through improving intestinal barrier function by targeting miRNA-155 signaling

description: Introduction: To investigate the effect and mechanism of Kaempferol on alcoholic steatohepatitis. Methods: C57BL/6 N mice were utilized to establish Binge-on-Chronic alcohol exposure mice model. Kaempferol was given as the interventional drug to chronic alcohol-fed mice for six weeks to assess its effects. In vitro, intestinal epithelial Caco-2 cells were stimulated by alcohol, and miRNA-155 mimics were used to further study the effect of kaempferol to miRNA-155 signaling in intestinal epithelial cells. HE staining and oil red O staining were used to observe the liver and intestinal tissue damage in each group of mice, and ALT, AST, IL-1B and TNF-a were detected by kits; LPS expression was detected by ELISA kit, and the expression of IL-1B and TNF-a was assessed by qRT-PCR; activated inflammatory response of liver and colon tissue and the related signalling pathway activation. Results: Kaempferol treatment significantly improved pathological changes such as steatosis and vacuolated lesions in liver tissue of the alcohol diet model group, and reduced serum ALT and AST enzyme activities and liver tissue interleukin-1β and tumour necrosis factor-α mRNA expression levels. Kaempferol significantly reduced the expression of miRNA-155 in the intestinal tissue of alcohol-fed mice, significantly increased their SOCS1 protein expression, inhibited the activation of nuclear factor kappa-B and significantly increased the production of the intestinal tight junction proteins occludin and ZO-1. What's more, kaempferol significantly reduced serum LPS levels in ASH mice. In vitro experiments showed that compared with the control group, kaempferol significantly inhibited the expression level of miRNA-155 in Caco-2 cells under ethanol exposure, decreased the activation of nuclear factor kappa-B, led to an increase in the expression of SOCS1 protein, and increased the production level of occludin protein in Caco-2 cells under the effect of alcohol. In contrast, overexpression of miRNA-155 significantly decreased occludin and SOCS1 protein production and increased nuclear factor kappa-B activation levels in Caco-2 cells, and the administration of kaempferol significantly inhibited this effect. Conclusion: Kaempferol improved the stability of gut barrier function to ameliorate hepatic injury induced by alcohol intake through enhancing occludin protein expression, by targeting miR-155 to inhibit the excessive inflammatory response in the intestine.
DOI: 10.5281/zenodo.10795287
title: franciellevargas/TaxinoPro: v2.0.0

description: Ontologies of aspects - groups of (hierarchically organized) explicit and implicit opinion aspects for supporting opinion mining and text summarization tasks, including the domains of smartphones, digital cameras and books, in OWL format for the Portuguese language.
DOI: 10.34740/kaggle/dsv/7859522
title: 2021 World Population (updated daily)
DOI: 10.34740/kaggle/dsv/7859538
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.6084/m9.figshare.25423168
title: KH_hemo.xlsx

description: MWC equation and Hill's plot of hemoglobin are drown on xlsx.
DOI: 10.6084/m9.figshare.25423168.v1
title: KH_hemo.xlsx

description: MWC equation and Hill's plot of hemoglobin are drown on xlsx.
DOI: 10.5281/zenodo.10825172
title: Final peptide selection metadata - PhD Thesis Data
DOI: 10.5281/zenodo.10825173
title: Final peptide selection metadata - PhD Thesis Data
DOI: 10.34740/kaggle/dsv/7859868
title: COVID Vaccination in World (updated daily)
DOI: 10.6084/m9.figshare.25422022
title: <b><i>8 Opuntia</i></b> genus chloroplast cds data

description: These files included the phylogenetic matrix，beast divergent analysis setting ，high resolution markers matrix and 1,000 random MCMC trees from beast among <i>Opuntia</i> and outgroups.
DOI: 10.6084/m9.figshare.25422022.v1
title: <b><i>8 Opuntia</i></b> genus chloroplast cds data

description: These files included the phylogenetic matrix，beast divergent analysis setting ，high resolution markers matrix and 1,000 random MCMC trees from beast among <i>Opuntia</i> and outgroups.
DOI: 10.6084/m9.figshare.25423192
title: Morphological matrix (constrained)_Mrbayes from New fossil of <i>Gaoloufangchaeta</i> advances the origin of Errantia (Annelida) to the early Cambrian

description: Detailed matrix in Nexus formate used for MrBayes.
DOI: 10.6084/m9.figshare.25423192.v1
title: Morphological matrix (constrained)_Mrbayes from New fossil of <i>Gaoloufangchaeta</i> advances the origin of Errantia (Annelida) to the early Cambrian

description: Detailed matrix in Nexus formate used for MrBayes.
DOI: 10.21227/f1m3-fh49
title: Upper Limb Rehabilitation Motor Imagery EEG Signals

description: This dataset consists of electroencephalography (EEG) data from 6 participants aged between 23 and 28 years, with a mean age of 25 years. The dataset is the motor imagery EEG signals of six different rehabilitation training movements in the upper limbs. We recruited six participants aged between 23 and 28 years, with a mean age of 25 years. Three of the participants are male. Subjects sat in a comfortable chair, facing the computer monitor that displayed the trial-based paradigm and their right arm was naturally placed on the table to avoid muscle fatigue. The subjects performed six classes of motor imagination comprised of shoulder abduction, shoulder adduction, elbow flexion, elbow extension, forearm supination, forearm pronation, all about the right upper limb. Throughout the experiment, the right upper limb remained in a neutral position: the hand half open, the lower arm extended to 120 degree and in a neutral rotation.
DOI: 10.5281/zenodo.10208009
title: Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in  Large Drug-like Molecules

description: Open challenges in computational drug design include the understanding and accurate description of solvent effects as well as collective dispersion interactions for realistic drug-like molecules. Both interactions profoundly influence the conformational stability of drug molecules and, consequently, the determination of other important quantum-mechanical (QM) observables. In this context, we here introduce the Aquamarine (AQM) dataset -- an extensive QM dataset that contains the structural and electronic information -- of 59,786 low-and high-energy conformers of 1,653 molecules containing up to 54 non-hydrogen atoms (including  C, N, O, F, P, S and Cl). To gain insights into the solvent effects, we have carried out QM calculations of structures and properties in gas phase and in an aqueous solution modeled with implicit solvent. AQM contains over 40 global (molecular) and local (atom-in-a-molecule) physicochemical properties (including ground-state and response properties) per molecular structure computed at the tightly converged PBE0+MBD level of theory for gas-phase molecules, whereas PBE0+MBD supplemented with the modified Poisson-Boltzmann (MPB) model of water was used for solvated molecules. By treating both molecule-solvent and dispersion interactions, the AQM dataset can help understand the impact of both interactions in structure-property and property-property relationships of realistic drug-like molecules. Therefore, we propose the AQM dataset as a  benchmark for current state-of-the-art machine learning methods for property prediction as well as for the de novo generation of large and flexible (solvated) molecules with pharmaceutical and biological relevance.