cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/13cnmr
title: 13C NMR (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, DMSO-d6, ppm) δ = 116.6 (CHAr), 119.6 (d, J = 4.1 Hz, CHAr), 123.7 (d, J = 272.6 Hz, Cquart.), 126.6 (CHAr), 128.0 (d, J = 3.6 Hz, CHAr), 128.7 (2C, CHAr), 130.3 (d, J = 32.3 Hz, Cquart.), 130.3 (Cquart.), 131.0 (2C, CHAr), 131.0 (CHAr), 131.4 (CHAr), 131.5 (Cquart), 132.1 (CHAr), 141.4 (Cquart.), 143.8 (Cquart.), 148.3 (Cquart.), 152.1 (Cquart.), 166.5 (Cquart., COOH), 167.1 (Cquart., COOH).
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/1hnmr
title: 1H NMR (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, DMSO-d6, ppm) δ = 7.65–7.67 (m, 2H, CHAr), 7.79−7.88 (m, 2H, CHAr), 7.93 (d, J = 8.0 Hz, 1H, CHAr), 8.07–8.02 (m, 4H, CHAr), 8.22 (dd, J = 8.1 Hz, J = 1.7 Hz, 1H, CHAr), 8.31 (d, J = 1.6 Hz, 1H, CHAr), 13.27 (s, 2H, OH).
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/ir
title: IR (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2862, 2541, 1683, 1602, 1573, 1554, 1420, 1326, 1285, 1169, 1119, 1061, 1004, 906, 868, 841, 801, 759, 689, 661, 608, 534, 479, 394 cm–1.
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/mass
title: Mass (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 415 (100) [M+H]+.
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/mass.1
title: Mass (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for Mass
      
      HRMS (C21H14O4N2F3) Calc. 415.0900; Found. 415.0902.
DOI: 10.14469/hpc/5576
title: 2-(1-methyl-2,3-dihydro-1H-inden-1-yl)benzo[b]thiophene

description: FAIR data for 2-(1-methyl-2,3-dihydro-1H-inden-1-yl)benzo[b]thiophene
DOI: 10.14469/hpc/5577
title: 2-methyl-5-(1-methyl-2,3-dihydro-1H-inden-1-yl)furan

description: FAIR data for 2-methyl-5-(1-methyl-2,3-dihydro-1H-inden-1-yl)furan
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n/others
title: Others (, InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+)

description: dataset for Others
      
      19F NMR (376 MHz, DMSO-d6, ppm) δ = -61.44
DOI: 10.14272/itwuuqftkowatk-ghvjwsgmsa-n.1
title: C20H13IN2O4
title: InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+

description: This dataset contains experimental data from a sample (InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      IR
      
      Mass
DOI: 10.14272/itwuuqftkowatk-ghvjwsgmsa-n/13cnmr
title: 13C NMR (, InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, DMSO-d6, ppm) δ = 99.7 (Cquart.), 116.6 (CHAr), 124.7 (2C, CHAr), 128.8 (2C, CHAr), 130.2 (Cquart.), 130.9 (2C, CHAr), 131.4 (Cquart.), 131.5 (CHAr), 131.7 (CHAr), 138.6 (2C, CHAr), 141.5 (Cquart.), 143.4 (Cquart.), 148.6 (Cquart.), 151.4 (Cquart.), 166.5 (Cquart., COOH), 167.1 (Cquart., COOH). Spectrum contains up to 20% impurities due to E/Z isomerization of the sample under the conditions of the measurement.
DOI: 10.14272/itwuuqftkowatk-ghvjwsgmsa-n/1hnmr
title: 1H NMR (, InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, DMSO-d6, ppm) δ = 7.53–7.55 (m, 2H, CHAr), 7.62–7.64 (m, 2H, CHAr), 7.82 (d, J = 8.0 Hz, 1H, CHAr), 7.96–7.98 (m, 2H, CHAr), 8.04–8.06 (m, 2H, CHAr), 8.20 (dd, J = 8.0 Hz, J = 1.7 Hz,1H, CH Ar), 8.26 (d, J = 1.6 Hz, 1H, CHAr), 13.17 (s, 2H, OH). Spectrum contains up to 20% impurities due to E/Z isomerization of the sample under the conditions of the measurement.
DOI: 10.14272/itwuuqftkowatk-ghvjwsgmsa-n/ir
title: IR (, InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2527, 1679, 1602, 1577, 1474, 1418, 1286, 1126, 1052, 1003, 917, 871, 823, 758, 738, 684, 658, 602, 536, 486, 410 cm–1.
DOI: 10.14272/itwuuqftkowatk-ghvjwsgmsa-n/mass
title: Mass (, InChI=1S/C20H13IN2O4/c21-15-6-8-16(9-7-15)22-23-18-11-14(20(26)27)5-10-17(18)12-1-3-13(4-2-12)19(24)25/h1-11H,(H,24,25)(H,26,27)/b23-22+)

description: dataset for Mass
      
      APCI (m/z): 473 (100) [M+H]+, 346 (13), 243 (13).
DOI: 10.14469/hpc/5578
title: 5-((1RS,2RS)-2-methyl-2,3-dihydro-1H-inden-1-yl)benzo[d][1,3]dioxole

description: FAIR data for 5-((1RS,2RS)-2-methyl-2,3-dihydro-1H-inden-1-yl)benzo[d][1,3]dioxole
DOI: 10.14469/hpc/5579
title: 2-(1-phenyl-1-(p-tolyl)ethyl)benzofuran

description: FAIR data for 2-(1-phenyl-1-(p-tolyl)ethyl)benzofuran
DOI: 10.14469/hpc/5580
title: Methyl 2-(3-(1-(4-methoxyphenyl)-1-phenylethyl)phenyl)propanoate

description: FAIR data for Methyl 2-(3-(1-(4-methoxyphenyl)-1-phenylethyl)phenyl)propanoate
DOI: 10.5525/gla.researchdata.792
title: Numerical Modelling of Water Breakthrough in Coarse Soils Initially at Very Low Degree of Saturation
DOI: 10.14469/hpc/5581
title: (8R,9S,17S)-17-methyl-17-phenyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-ol

description: FAIR data for (8R,9S,17S)-17-methyl-17-phenyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-ol
DOI: 10.14469/hpc/5582
title: 4-iodo-7-methoxy-1-methyl-2,3-dihydro-1H-indene

description: FAIR data for 4-iodo-7-methoxy-1-methyl-2,3-dihydro-1H-indene
DOI: 10.18716/nmrshiftdb2/60002118/chiuz_dmso-d6
title: ChiuZ NMR dataset for Berberinchlorid in Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
DOI: 10.5517/ccdc.csd.cc1zzvkc
title: CCDC 1846904: Experimental Crystal Structure Determination

description: Related Article: Bhavani Shankar Chinta, Soniya Gandhi, Beeraiah Baire|2019|Org.Biomol.Chem.|17|4715|doi:10.1039/C9OB00708C
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.cc21jj59
title: CCDC 1892710: Experimental Crystal Structure Determination

description: Related Article: Keigo Shiga, Ilya D. Gridnev, Masahiro Terada, Itaru Nakamura|2019|Chemical Science|10|5283|doi:10.1039/C9SC00501C
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: 10.14469/hpc/5583
title: phenyl(1-phenyl-1-(p-tolyl)ethyl)sulfane

description: FAIR data for phenyl(1-phenyl-1-(p-tolyl)ethyl)sulfane
DOI: 10.25592/uhhfdm.114
title: Supplementary Material To "Critically Examining The Knowledge Base Required To Mechanistically Project Climate Impacts: A Case Study Of Europe'S Fish And Shellfish"

description: Supplementary material (self-explained) corresponding to the paper with DOI 10.1111/faf.12359<br>
The explanation of the materis is contained in the cited publication<br>
<br>
DOI: 10.25592/uhhfdm.115
title: Supplementary Material To "Critically Examining The Knowledge Base Required To Mechanistically Project Climate Impacts: A Case Study Of Europe'S Fish And Shellfish"

description: Supplementary material (self-explained) corresponding to the paper with DOI 10.1111/faf.12359<br>
The explanation of the materis is contained in the cited publication<br>
<br>
DOI: 10.3886/e109523v1
title: The Impact of Social Media Characteristics and Customer Attitude on EWOM: An Empirical Study in Jordanian Banking Sector

description: This study analyses the effects of social media
marketing characteristics and consumer attitudes on electronic word of mouth
(eWOM) responses in the banking industry. A survey was conducted with a total
of 416 customers who used social media accounts that are managed by companies
within the banking sector; the collected data were then analysed using
structural equation modelling. The results showed that banking Social media
marketing characteristics (including interactivity, informativeness, and
entertainment) have significant effects on eWOM. The results also demonstrated
that customer attitudes significantly affect eWOM. It is expected that the
results of this study may be used as fundamental data in the development of
banking sector Social media marketing characteristics and attitude strategies,
particularly by investigating the relative importance of each Social media
marketing characteristics component.
DOI: 10.18716/nmrshiftdb2/20026769
title: NMR data for 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione; Thymoquinone
DOI: 10.5445/ir/1000093534
title: Data set of meteorological observations (wind, temperature, humidity) collected from a microwave radiometer and lidar measurements during four intensive observations periods in 2017 and 2018 in Stuttgart, Germany, under the BMBF Programme ‘Urban Climate Under Change’ [UC]2).

description: Die meteorologischen Daten zu den Temperatur-, Feuchte- und Windfeldern wurden während vier Messkampagnen in Stuttgart im Sommer 2017, Winter 2017, Sommer 2018 und Winter 2018 erhoben. Doppler Lidarsysteme und ein Mikrowellenradiometer wurden zur Erfassung und zur Analyse der horizontalen Struktur des innerstädtischen Windfeldes und der vertikalen Struktur der urbanen Grenzschicht eingesetzt. Die Messungen wurden im Rahmen des Verbundprojekts „Dreidimensionale Observierung atmosphärischer Prozesse in Städten (3DO)“ durchgeführt. 3DO gehört zu einem der drei Module der BMBF-Fördermaßnahme Stadtklima im Wandel (UC2).
Mehr Information über Ziele der UC2 Fördermaßnahme ist auf http://www.uc2-program.org/ und in den aufgelisteten Übersichtspublikationen zu finden.

Dieter Scherer, Felix Ament, Stefan Emeis, Ute Fehrenbach, Bernd Leitl, Katharina Scherber, Christoph Schneider, and Ulrich Vogt (2019): Three-Dimensional Observation of Atmospheric Processes in Cities. Meteorologische Zeitschrift 2, 2019. doi: 10.1127/metz/2019/0909.

Dieter Scherer, Florian Antretter, Steffen Bender, Jörg Cortekar, Stefan Emeis, Ute Fehrenbach, Günter Gross, Guido Halbig, Jens Hasse, Björn Maronga, Siegfried Raasch, und Katharina Scherber (2019): Urban Climate Under Change [UC]2 – A National Research Programme for Developing a Building-Resolving Atmospheric Model for Entire City Regions. Meteorologische Zeitschrift 2, 2019. doi:10.1127/metz/2019/0913.
DOI: 10.18716/nmrshiftdb2/20237348
title: NMR data for sinensetin
DOI: 10.14469/hpc/5584
title: Houk TS1 Def2-TZVPP, gas phase G=-804.661924

description: Gaussian Calculation
DOI: 10.18716/nmrshiftdb2/40248272/chiuz_cd3od
title: ChiuZ NMR dataset for (2R,3S,4S,5R,6S)-2-Hydroxymethyl-6- (4-hydroxyphenoxy)oxane-3,4,5-triol; Arbutin in Methanol-D4 (CD3OD)
DOI: 10.14469/hpc/5585
title: Houk TS1 6-31G(d) water TS for second bond formation G=-804.397810

description: Gaussian Calculation
DOI: 10.5519/qd.n2laigi3
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.18716/nmrshiftdb2/40248272
title: NMR data for (2R,3S,4S,5R,6S)-2-Hydroxymethyl-6- (4-hydroxyphenoxy)oxane-3,4,5-triol; Arbutin
DOI: 10.5281/zenodo.2653713
title: 2019-feature-selection

description: This is a research compendium (RC) for the publication "&lt;title&gt;".

The code (including figures, appendices and the manuscript) is packed in <strong>&lt;&gt; </strong>or can be found directly in the Github repository.

<strong>Data sources</strong>

<strong>TBA</strong>
DOI: 10.18716/nmrshiftdb2/20252118
title: NMR data for Steviosid
DOI: 10.6073/pasta/318221b67c17c73dd76f0087745648cc
title: Role of Moose and Deer Browsing in Unharvested Forests of Southern New England since 2011

description: In the past 25 years, moose have spread south from Vermont and New Hampshire and recolonized their pre-historical range limit in southern New England from which they had been extirpated almost 200 years earlier. Intensive moose browsing in the boreal forest has caused declines in forest density and shifts in species composition in some areas, generating considerable interest and concern among foresters, wildlife managers, and ecologists as to how moose along with white-tailed deer will impact forest regeneration, composition, and diversity in this region. Harvard Forest in collaboration with researchers at the USGS Massachusetts Cooperative Research Unit has initiated a long-term study of the role of moose and deer in SNE forests using experimental exclosures.  The design is a randomized block with 3 factors -- full exclosure, partial exclosure, and control plot. Full exclosures exclude both moose and deer but allow access to small mammals such as mice, squirrels, and rabbits. Partial exclosures have a 60cm opening around the bottom perimeter of the fence, which excludes moose but allows access to deer and other small and medium-sized animals. The design enables us to quantify forest composition and structure in areas (1) exposed to moose and deer browsing, (2) protected from moose and deer browsing, and (3) exposed to deer browsing but protected from moose browsing.
DOI: 10.17632/xktgm3j4s7.1
title: Fear and disgust rankings of snake species covering the full morphological variability

description: Data used in the article "Snakes represent emotionally salient stimuli that may evoke both fear and disgust" published in Frontiers in Psychology, section Evolutionary Psychology. It includes snake pictures evoking exclusively fear and snake pictures evoking exclusively disgust. These can be freely used in further research on snake fear and phobias as long as credit (citation) to the original article is given.
DOI: 10.17632/p27ybhk8ms.1
title: Development and Evaluation of Search Tasks, LEAP Group, Oxford University

description: We worked with the Local Electron Atom Probe (LEAP) group at the Materials Science Department of Oxford university to both devise and carry out search taks for Information Retreival studies for the RDM Research Data Search product development. Our start point for doing this was a framework of learning objectives and cognitive complexity, outlined and discussed in a paper by Diane Kelly. This framework was then used to try and define objective task complexity ratings, by using the learning objectives, required outcomes and mental activities involved in completing the tasks. This was done by questioning of the participants. In effect, the participants helped us define the tasks, shortly before carrying them out. As the cognitive processes required are cumulative, more processes equals greater complexity. We ended up with five levels of cognitive complexity. For search task evaluation and study, participants were first asked to complete a pre-task questionnaire. This contained questions about participants' interest in and knowledge of the task, and subjective questions about perceived task complexity. There were also subjective questions about expected task difficulty, in relation to specific expectations of presumed challenges associated with completing the task, e.g. evaluating the results and determining when they had enough information to stop. The post-task questionnaire contained similar items to the pre-task questionnaire, with the aim of comparing expectations with experience. Additionally there were questions about enjoyment and engagement, and some overall judgements around difficulty and satisfaction. Participants' search behaviours were logged manually with real time observation and repeated analysis of recordings. The values were averaged and reported by cognitive complexity level. The participants were 12 members of the LEAP group based in Oxford. We will revisit to test the same tasks on DataSearch when we have suitable and enriched matching data.
DOI: 10.5281/zenodo.2653814
title: Coarse-grained simulations of cholesterol in symmetric lipid bilayers with varying degrees of lipid chain unsaturation

description: Membranes consisting of 520 phospholipids varying levels of chain unsaturation together with 56 (10 mol%) cholesterol molecules were simulated at 298 K. The phospholipids had either 1 (DOPC), 2 (DLiPC), 4 (DAPC), or 6 (DDPC) double bonds in both of their chains. The Martini force field [1] was used and the membranes were generated using insane [2].

The simulations were run for 75 microsecond using the GROMACS simulation suite [3]. Simulation parameters are found in the common mdp file (note that the temperature varies between simulations).

The upload contains simulation inputs and outputs that allows the replication, extension, or analysis of the simulation data:


	Topology files (top) and molecular definitions (itp)
	Index files (ndx)
	A common run parameter file (mdp)
	A run input file (tpr)
	Trajectory file (xtc) written every 1 ns
	Energy file (edr) written every 100 ps
	Log file (log)
	Final structure file (gro)
	Continue point file (cpt)


The files are named LLLL_CG_CHOLXX_TTT.FFF, where


	LLLL is the type of phospholipid
	CG stands for coarse-grained (All atom data in a separate upload)
	CHOLXX stands for the cholesterol concentration (CHOL10 for 10 mol%)
	TTT is the temperature
	FFF is the tile type (see above)


Note that topologies/index files are the same regardless of temperature, and hence their file names do not have the TTT section.

[1] <strong>DOI: </strong>10.1021/jp071097f

[2] <strong>DOI: </strong>10.1021/acs.jctc.5b00209

[3] <strong>DOI: </strong>10.1016/j.softx.2015.06.001
DOI: 10.5281/zenodo.2653815
title: Coarse-grained simulations of cholesterol in symmetric lipid bilayers with varying degrees of lipid chain unsaturation

description: Membranes consisting of 520 phospholipids varying levels of chain unsaturation together with 56 (10 mol%) cholesterol molecules were simulated at 298 K. The phospholipids had either 1 (DOPC), 2 (DLiPC), 4 (DAPC), or 6 (DDPC) double bonds in both of their chains. The Martini force field [1] was used and the membranes were generated using insane [2].

The simulations were run for 75 microsecond using the GROMACS simulation suite [3]. Simulation parameters are found in the common mdp file (note that the temperature varies between simulations).

The upload contains simulation inputs and outputs that allows the replication, extension, or analysis of the simulation data:


	Topology files (top) and molecular definitions (itp)
	Index files (ndx)
	A common run parameter file (mdp)
	A run input file (tpr)
	Trajectory file (xtc) written every 1 ns
	Energy file (edr) written every 100 ps
	Log file (log)
	Final structure file (gro)
	Continue point file (cpt)


The files are named LLLL_CG_CHOLXX_TTT.FFF, where


	LLLL is the type of phospholipid
	CG stands for coarse-grained (All atom data in a separate upload)
	CHOLXX stands for the cholesterol concentration (CHOL10 for 10 mol%)
	TTT is the temperature
	FFF is the tile type (see above)


Note that topologies/index files are the same regardless of temperature, and hence their file names do not have the TTT section.

[1] <strong>DOI: </strong>10.1021/jp071097f

[2] <strong>DOI: </strong>10.1021/acs.jctc.5b00209

[3] <strong>DOI: </strong>10.1016/j.softx.2015.06.001
DOI: 10.5281/zenodo.2653722
title: Atomistic simulations of cholesterol in asymmetric lipid bilayers with varying degrees of lipid chain unsaturation

description: Asymmetric membranes consisting of DOPC, cholesterol, and a lipid with a varying level of unsaturation were simulated at 310 K. The DOPC leaflet consisted of 130 molecules, whereas the other leaflet consisted of either 125 DLiPC with 2 double bonds in both chains, 120 DAPC with 4 double bonds in both chains, or 115 DDPC with 6 double bonds in both chains. These numbers were adjusted to prevent membrane bending. All systems contained 28 molecules (10 mol%) of cholesterol. The CHARMM36 force field [1] was used and the membranes were generated using CHARMM-GUI [2].

The simulations were run for 1 microsecond using the GROMACS simulation suite [3]. Simulation parameters are found in the common mdp file.

The upload contains simulation inputs and outputs that allows the replication, extension, or analysis of the simulation data:


	Topology files (top) and molecular definitions (itp)
	Index files (ndx)
	A common run parameter file (mdp)
	A run input file (tpr)
	Trajectory file (xtc) written every 100 ps
	Energy file (edr)
	Log file (log)
	Final structure file (gro)
	Continue point file (cpt)


The files are named DOPC_LLLL_AA_CHOLXX_TTT.FFF, where


	LLLL is the type of phospholipid paired with DOPC
	AA stands for all atom (Coarse-grained data in a separate upload)
	CHOLXX stands for the cholesterol concentration (CHOL10 for 10 mol%)
	TTT is the temperature
	FFF is the tile type (see above)


[1] <strong>DOI: </strong>10.1021/jp101759q

[2] <strong>DOI: </strong>10.1021/acs.jctc.5b00935

[3] <strong>DOI: </strong>10.1016/j.softx.2015.06.001
DOI: 10.5281/zenodo.2653723
title: Atomistic simulations of cholesterol in asymmetric lipid bilayers with varying degrees of lipid chain unsaturation

description: Asymmetric membranes consisting of DOPC, cholesterol, and a lipid with a varying level of unsaturation were simulated at 310 K. The DOPC leaflet consisted of 130 molecules, whereas the other leaflet consisted of either 125 DLiPC with 2 double bonds in both chains, 120 DAPC with 4 double bonds in both chains, or 115 DDPC with 6 double bonds in both chains. These numbers were adjusted to prevent membrane bending. All systems contained 28 molecules (10 mol%) of cholesterol. The CHARMM36 force field [1] was used and the membranes were generated using CHARMM-GUI [2].

The simulations were run for 1 microsecond using the GROMACS simulation suite [3]. Simulation parameters are found in the common mdp file.

The upload contains simulation inputs and outputs that allows the replication, extension, or analysis of the simulation data:


	Topology files (top) and molecular definitions (itp)
	Index files (ndx)
	A common run parameter file (mdp)
	A run input file (tpr)
	Trajectory file (xtc) written every 100 ps
	Energy file (edr)
	Log file (log)
	Final structure file (gro)
	Continue point file (cpt)


The files are named DOPC_LLLL_AA_CHOLXX_TTT.FFF, where


	LLLL is the type of phospholipid paired with DOPC
	AA stands for all atom (Coarse-grained data in a separate upload)
	CHOLXX stands for the cholesterol concentration (CHOL10 for 10 mol%)
	TTT is the temperature
	FFF is the tile type (see above)


[1] <strong>DOI: </strong>10.1021/jp101759q

[2] <strong>DOI: </strong>10.1021/acs.jctc.5b00935

[3] <strong>DOI: </strong>10.1016/j.softx.2015.06.001
DOI: 10.18716/nmrshiftdb2/60002036/chiuz_dmso-d6
title: ChiuZ NMR dataset for Hydroxysafflor yellow A; Safflomin A in Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)