cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2481hz
title: CCDC 1973940: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2020|Chem.-Eur.J.|27|740|doi:10.1002/chem.202003654
DOI: 10.5517/ccdc.csd.cc2481j0
title: CCDC 1973941: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2020|Chem.-Eur.J.|27|740|doi:10.1002/chem.202003654
DOI: 10.5517/ccdc.csd.cc24wxjh
title: CCDC 1993037: Experimental Crystal Structure Determination

description: Related Article: Luis Chacón-García, Salvador Gallardo-Alfonzo, Carlos Jesus Cortés-Garcia, Itzel Mejía-Farfán, Yliana López, Martha Mojica, Claudia Contreras-Celedón|2020|Synlett|32|185|doi:10.1055/s-0040-1707182
DOI: 10.5291/ill-data.9-11-1767
title: Using aligned nanocomposites to measure the anisotropy of confined polymer coils
DOI: 10.5291/ill-data.9-11-1914
title: The stability of colloidal quantum dot ligands in polymer photon multiplier nanocomposites
DOI: 10.5291/ill-data.9-12-372
title: Distortions in polymer conformation at the filler interface: polymer-graphene oxide nanocomposites
DOI: 10.5291/ill-data.9-13-911
title: Effect of cations on bacterial lipopolysaccharides (LPS) self-assembled structures
DOI: 10.5291/ill-data.9-13-751
title: The melting of fiber DNA submerged in D-ethanol/D2O mixtures.
DOI: 10.5291/ill-data.crg-2734
title: Implication of nanofibers on the self-assembly of magnetic nanoparticles
DOI: 10.5291/ill-data.crg-2649
title: Studying the percolation of soft and rigid latex nanoparticles during annealing
DOI: 10.5517/ccdc.csd.cc248mkm
title: CCDC 1974500: Experimental Crystal Structure Determination

description: Related Article: Verónica Jornet-Mollá, Carlos Giménez-Saiz, Dmitry S. Yufit, Judith A. K. Howard, Francisco M. Romero|2020|Chem.-Eur.J.|27|740|doi:10.1002/chem.202003654
DOI: 10.5517/ccdc.csd.cc25lmdt
title: CCDC 2013896: Experimental Crystal Structure Determination

description: Related Article: Maofan Li, Shiguo Han, Yi Liu, Junhua Luo, Maochun Hong, Zhihua Sun|2020|J.Am.Chem.Soc.|142|20744|doi:10.1021/jacs.0c09601
DOI: 10.5517/ccdc.csd.cc25lmfv
title: CCDC 2013897: Experimental Crystal Structure Determination

description: Related Article: Maofan Li, Shiguo Han, Yi Liu, Junhua Luo, Maochun Hong, Zhihua Sun|2020|J.Am.Chem.Soc.|142|20744|doi:10.1021/jacs.0c09601
DOI: 10.5517/ccdc.csd.cc25lmq4
title: CCDC 2013906: Experimental Crystal Structure Determination

description: Related Article: Maofan Li, Shiguo Han, Yi Liu, Junhua Luo, Maochun Hong, Zhihua Sun|2020|J.Am.Chem.Soc.|142|20744|doi:10.1021/jacs.0c09601
DOI: 10.5517/ccdc.csd.cc25p2nm
title: CCDC 2016260: Experimental Crystal Structure Determination

description: Related Article: Lesia Sandig-Predzymirska, Jochen Ortmeyer, Jörg Wagler, Erica Brendler, Franziska Habermann, Martin Anders, Michael Felderhoff, Florian Mertens|2020|Dalton Trans.|49|17689|doi:10.1039/D0DT03175E
DOI: 10.5517/ccdc.csd.cc25pgv6
title: CCDC 2016638: Experimental Crystal Structure Determination

description: Related Article: Yiming Wang, Zheng Tang, Chunlin Liu, Junjie Jiang, Wenlong Liu, Binbin Zhang, Kaige Gao, Hong-Ling Cai, Xiaoshan Wu|2021|J.Mater.Chem.C|9|223|doi:10.1039/D0TC04813E
DOI: 10.5291/ill-data.inter-343
title: Internal time on D19
DOI: 10.5291/ill-data.test-2759
title: Fibre study of PLA
DOI: 10.5517/ccdc.csd.cc25qb2b
title: CCDC 2017451: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5291/ill-data.test-2548
title: Single crystal neutron diffraction investigation on structure of MOFs with the perovskite architechture
DOI: 10.5517/ccdc.csd.cc25qb3c
title: CCDC 2017452: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5517/ccdc.csd.cc25qb4d
title: CCDC 2017453: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5517/ccdc.csd.cc25qb5f
title: CCDC 2017454: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5517/ccdc.csd.cc25qb6g
title: CCDC 2017455: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5517/ccdc.csd.cc25qb7h
title: CCDC 2017456: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5517/ccdc.csd.cc25qb8j
title: CCDC 2017457: Experimental Crystal Structure Determination

description: Related Article: Cassandra C. Shaffer, Wenqi Liu, Allen G. Oliver, Bradley D. Smith|2020|Chem.-Eur.J.|27|751|doi:10.1002/chem.202003680
DOI: 10.5281/zenodo.4437011
title: Code and data used in thesis Chapter 2 of 'Determining the biases and consistencies in the evidence for conservation'

description: Code and data used in thesis Chapter 2 of 'Determining the biases and consistencies in the evidence for conservation'.
DOI: 10.5281/zenodo.4437010
title: Code and data used in thesis Chapter 2 of 'Determining the biases and consistencies in the evidence for conservation'

description: Code and data used in thesis Chapter 2 of 'Determining the biases and consistencies in the evidence for conservation'.
DOI: 10.5281/zenodo.4437003
title: Dataset of Paper: "Evaluation of membranes performance for microplastic removal in a simple and low-cost filtration system"

description: Dataset of Paper: "Evaluation of membranes performance for microplastic removal in a simple and low-cost filtration system": Zeta potential curves as a function of pH Results of transmembrane pressure (TMP) and flow rate of the filtration experiments. Average transmembrane pressure drop (ΔTMP) and flux (J) after 10 min of operation. Total number of unremoved microplastic particles per litre (NTMP), average size (DMP), and mass removal efficiency (MRE%) of each membrane when filtering water with 100 mg/L of PA and PS
DOI: 10.5281/zenodo.4437002
title: Dataset of Paper: "Evaluation of membranes performance for microplastic removal in a simple and low-cost filtration system"

description: Dataset of Paper: "Evaluation of membranes performance for microplastic removal in a simple and low-cost filtration system": Zeta potential curves as a function of pH Results of transmembrane pressure (TMP) and flow rate of the filtration experiments. Average transmembrane pressure drop (ΔTMP) and flux (J) after 10 min of operation. Total number of unremoved microplastic particles per litre (NTMP), average size (DMP), and mass removal efficiency (MRE%) of each membrane when filtering water with 100 mg/L of PA and PS
DOI: 10.25573/data.10059536.v10
title: Monthly summary_Parque Natural Metropolitano Crane

description: Monthly and daily summaries from Parque Natural Metropolitano (PNM) crane station. <br>Location: 8.994410°, - 79.543000°<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, solar radiation (pyranometer)<br>Established in 1995, the PNM canopy crane is located at the North Western edge of Panama City, at the eastern edge of the Parque Natural Metropolitano (Metropolitan Nature Park) and is surrounded by 80-year old, lowland semi-deciduous forest. The crane is 42 meters tall. <br><br>The original station was located on the side of the tower at approximately 25m. Some sensors were later moved to the top of the tower.
DOI: 10.25573/data.10059530.v11
title: Monthly summary_Galeta Station

description: Monthly and daily summary from Galeta Island marine laboratory<br>Location: 9.402742°, -79.860837°<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, sea surface temperature, solar radiation (pyranometer)<br><br>Galeta Island Marine Laboratory physical monitoring station established in 1974<br>Galeta station is located 6 km North East of the city of Colon. Established in the 1960’s.
DOI: 10.25573/data.10059518.v11
title: Monthly summary_San Lorenzo Crane

description: Monthly and daily summaires from the San Lorenzo (Formerly know as Fort Sherman) Canopy Access Crane. <br><br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, solar radiation (pyranometer)<br>Established in 1997, the San Lorenzo canopy crane (9.281031°, -79.974518°) is located approximately 11 km South West from the city of Colon, in the middle the Parque Natural San Lorenzo (formerly known as Fort Sherman) and is surrounded by 300-year old, low-land tropical rainforest
DOI: 10.25573/data.10059476.v8
title: Monthly summary_Fortuna Station

description: Monthly and daily summary from the Fortuna Station (Centro de Investigaciones Jorge L. Arauz)<br>Location: 8° 43.340'N, 82° 14.241'W<br>Parameters: air temperature, wind speed and direction, precipitation, solar radiation (pyranometer)<br>Located in the highlands of the Chiriqui Province, in western Panama.There are three sensor locations: north clearing, south clearing, and a 15m tower.<br>
DOI: 10.25573/data.10059470.v11
title: Monthly summary_Culebra Station Tower

description: Punta Culebra Nature Center meteorological station. Established in 2002. <br>Location: 8.910718°N, -79.528919°<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, solar radiation (pyranometer)
DOI: 10.25573/data.10059467.v11
title: Monthly summary_Agua Salud, Celestino Tower

description: Monthly and daily summaries from the Agua Salud Celestino Tower. <br>Location 9.21142N, 79.72656W<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, solar radiation (pyranometer, photosynthetically active radiation), soil moisture, net radiation, air pressure, evapotranspiration<br><br>Established in 2015 and is located at the eastern edge of the Soberania Nation Park, in an area of pastures and forest patches. The tower is 40ft (12.2m) tall
DOI: 10.5255/ukda-sn-854567
title: Pay insecurity: An experimental study 2020

description: These data were collected as part of a three-year project funded by the Nuffield Foundation. The project aimed to collect experimental evidence on labour supply responses to uncertainty about work availability and associated pay. 301 low-income UK residents took part in several experimental sessions. The experiment was conducted on a tablet/PC via a custom-built web application hosted by a cloud service platform. In the initial phase, data were collected in face-to-face sessions, on wi-fi enabled tablets provided by the research team. After the Covid-19 pandemic struck, data collection was moved online and carried out via Prolific, a recruitment platform.
DOI: 10.21223/aifasc/3fhaak
title: Adop08- PartF_Food Consumption 24HR Recall, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/2zuchj
title: Adop13- PartJI_Production Equipment, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/sohh8t
title: Adop11- PartGII_Group Membership, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/atj2gw
title: Adop15- PartJIII_Household Belongings, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/jnjv1j
title: Adop01- A, C_Land, CII13-20, C_HHFood, D8-14, E, F21-25, F34-38_VitA, G and I - v1.tab

description: :unav
DOI: 10.21223/aifasc/s13dby
title: DataDictionary_Adoption OFSP Malawi.tab

description: :unav
DOI: 10.21223/aifasc/0fjidt
title: Adop10- PartG_Extension Services, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/hej1wh
title: Adop06- PartCII_Plot Level Production and Utilization, Roster - v1.tab

description: :unav
DOI: 10.25573/data.10059464.v11
title: Monthly summary_Bocas Station

description: Monthly and daily summary from the Bocas del Toro Research StationLocation: 9.351553°, -82.256565°<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, sea surface temperature, solar radiation (pyranometer), air pressure, dissolved oxygen, turbidity, salinity, pH<br><br>Sensors located on a platform located approximately 60m from the end of the station’s dock. Platform includes meteorological tower, Sea Surface Temperature probe and several sea level sensors. The current platform was built in 2012 to replace the original platform.
DOI: 10.21223/aifasc/uzrlaw
title: Adop03- PartB_Variety Knowledge and Adoption, Roster - v1.tab

description: :unav
DOI: 10.6084/m9.figshare.13568417
title: README.md

description: Readme file<br>
DOI: 10.6084/m9.figshare.13568417.v1
title: README.md

description: Readme file<br>
DOI: 10.21223/aifasc/yjenhq
title: Adop07- PartD_Training Exposure, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/ikmyuu
title: Adop02- PartA_Household Composition, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/mdex1u
title: Adop05- PartB_Variety Xtic Performance, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/nltqco
title: Adop09- PartFII_VitaminA Consumption 7Day Recall, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/tkp81m
title: Adop12- PartH_Other Income Sources, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/wdkzhp
title: Adop04- PartB_Characteristic Importance, Roster - v1.tab

description: :unav
DOI: 10.21223/aifasc/0hicad
title: Adop14- PartJII_Livestock, Roster - v1.tab

description: :unav
DOI: 10.25573/data.10059461.v12
title: Monthly summary_AVA Tower

description: Barro Colorado Island, AVA tower.Two Sensors: North and South<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, solar radiation (pyranometer, photosynthetically active radiation)<br>Established in Mar, 2011 as part of the ForestGEO Tropical Ecology, Assessment and Monitoring (TEAM) project.<br>The original tower was Located near the center of the island at the north west corner of the 50ha plot (9.1568°, -79.8486°).<br>In 2018 this tower was struck by a tree fall and rendered unusable.<br>In Feb. 2019 a new 45m tower was build close by (9.1568°, -79.8486°). <br><br><br>
DOI: 10.5281/zenodo.3747621
title: SIRAH-CoV2 initiative: RNA binding domain of nucleocapsid phosphoprotein (PDB id:6VYO)

description: This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 RNA binding domain of the nucleocapsid phosphoprotein in its APO form with Zn ions bound (PDB id:6VYO, Bioassembly 1). Simulations were performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020. Zinc ions were parameterized as reported in Klein et al. 2020. The file 6VYO_SIRAHcg_rawdata.tar contains all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using SirahTools can be found at www.sirahff.com. Additionally, the file 6VYO_SIRAHcg_10us_prot.tar contains only the protein coordinates, while 6VYO_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. To take a quick look at the trajectory: 1- Untar the file 6VYO_SIRAHcg_10us_prot_skip10ns.tar 2- Open the trajectory on VMD using the command line: vmd 6VYO_SIRAHcg_prot_10us_skip10ns.prmtop 6VYO_SIRAHcg_prot_10us_skip10ns.ncrst 6VYO_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc. This dataset is part of the SIRAH-CoV2 initiative. For further details, please contact Florencia Klein (fklein@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).
description: {"references": ["Machado & Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)", "Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)", "Machado & Pantano, Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)", "Klein et al. 2020, JCIM (DOI:10.1021/acs.jcim.0c00160)"]}
DOI: 10.5281/zenodo.3747620
title: SIRAH-CoV2 initiative: RNA binding domain of nucleocapsid phosphoprotein (PDB id:6VYO)

description: This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 RNA binding domain of the nucleocapsid phosphoprotein in its APO form with Zn ions bound (PDB id:6VYO, Bioassembly 1). Simulations were performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020. Zinc ions were parameterized as reported in Klein et al. 2020. The file 6VYO_SIRAHcg_rawdata.tar contains all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using SirahTools can be found at www.sirahff.com. Additionally, the file 6VYO_SIRAHcg_10us_prot.tar contains only the protein coordinates, while 6VYO_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. To take a quick look at the trajectory: 1- Untar the file 6VYO_SIRAHcg_10us_prot_skip10ns.tar 2- Open the trajectory on VMD using the command line: vmd 6VYO_SIRAHcg_prot_10us_skip10ns.prmtop 6VYO_SIRAHcg_prot_10us_skip10ns.ncrst 6VYO_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc. This dataset is part of the SIRAH-CoV2 initiative. For further details, please contact Florencia Klein (fklein@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).
description: {"references": ["Machado & Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)", "Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)", "Machado & Pantano, Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)", "Klein et al. 2020, JCIM (DOI:10.1021/acs.jcim.0c00160)"]}
DOI: 10.6084/m9.figshare.13568414.v1
title: shaftOrnamentTable

description: Code and data for reproducing Supplementary Table C3<br>
DOI: 10.6084/m9.figshare.13568414
title: shaftOrnamentTable

description: Code and data for reproducing Supplementary Table C3<br>
DOI: 10.25573/data.10059458.v10
title: Monthly Summary_BCI, Vertical

description: Monthy and daily summary from Barro Colorado Island (BCI). Data organized in vertical format for long-term trend analysis<br>Location 9°9'42.36"N, 79°50'15.67"W<br>Parameters: air temperature, relative humidity, wind speed and direction, precipitation, sea surface temperature, solar radiation (pyranometer), air pressure, soil moisture, runoff, potential evapotranspiration, wet/dry season starting dates<br><br>Lutz catchment is a 9.73ha protected watershed on BCIThe Lutz tower was built in 1972 and was originally 42m. In 2002 it was increased to 48m<br>The data from 48m should be considered a separate data series from the data at 42m. Wind speed is significantly higher at 48m due to the distance to the top of the canopy.<br>The Clearing is a small, open area surrounded by forest and some buildings. Station established in 1972. Consists of a Stevenson screen with max/min thermometers and air pressure sensor. Temperature/humidity sensor, rain gauge and evaporation sensors are located at various locations around the screen.
DOI: 10.6084/m9.figshare.13568411
title: costCalculations

description: Code and data for reproducing the cost calculations both in the paper as well as in the Supplementary Table C2.<br>
DOI: 10.6084/m9.figshare.13568411.v1
title: costCalculations

description: Code and data for reproducing the cost calculations both in the paper as well as in the Supplementary Table C2.<br>
DOI: 10.5281/zenodo.3748659
title: SIRAH-CoV2 initiative: NSP15 Endonuclease (PDB id:6W01)

description: This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Endoribonuclease NSP15 in its APO form (PDB id: 6W01, Bioassembly 1). Simulations were performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020. The file 6W01_SIRAHcg_rawdata.tar contains all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using SirahTools can be found at www.sirahff.com. Additionally, the file 6W01_SIRAHcg_10us_prot.tar contains only the protein coordinates, while 6W01_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. To take a quick look at the trajectory: 1- Untar the file 6W01_SIRAHcg_10us_prot_skip10ns.tar 2- Open the trajectory on VMD using the command line: vmd 6W01_SIRAHcg_prot.prmtop 6W01_cg_prot.ncrst 6W01_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc. This dataset is part of the SIRAH-CoV2 initiative. For further details, please contact Exequiel Barrera (ebarrera@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).
description: {"references": ["Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)", "Machado & Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)", "Machado & Pantano Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)"]}
DOI: 10.5281/zenodo.3742101
title: SIRAH-CoV2 initiative: NSP15 Endonuclease (PDB id:6W01)

description: This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Endoribonuclease NSP15 in its APO form (PDB id: 6W01, Bioassembly 1). Simulations were performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020. The file 6W01_SIRAHcg_rawdata.tar contains all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing CG trajectories using SirahTools can be found at www.sirahff.com. Additionally, the file 6W01_SIRAHcg_10us_prot.tar contains only the protein coordinates, while 6W01_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns. To take a quick look at the trajectory: 1- Untar the file 6W01_SIRAHcg_10us_prot_skip10ns.tar 2- Open the trajectory on VMD using the command line: vmd 6W01_SIRAHcg_prot.prmtop 6W01_cg_prot.ncrst 6W01_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl Note that you can use normal VMD drawing methods as vdw, licorice, etc., and coloring by restype, element, name, etc. This dataset is part of the SIRAH-CoV2 initiative. For further details, please contact Exequiel Barrera (ebarrera@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).
description: {"references": ["Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)", "Machado & Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)", "Machado & Pantano Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)"]}