cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/slm-0p0-7kw
title: Vicia cassubica L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/vbe-le5-r38
title: Seseli libanotis (L.) W. D. J. Koch

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/2a4-x13-ckm
title: Viola mirabilis L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/8z3-ef4-ynm
title: Byttneria ramosissima Pohl

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/v9n-0me-1xz
title: Bromus catharticus Vahl

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.19159.29604
title: AMPL IDE code for Linear/non linear Programming
DOI: 10.3535/5yb-7zj-mte
title: Eugenia oblongata O. Berg

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/hvw-kd3-aep
title: Chaerophyllum hirsutum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.33786.93124
title: RADYOGRAFİ FİLM ÇEŞİTLERİ ve KATMANLARI RADIOGRAPHY FILM TYPES AND LAYERS
DOI: 10.3535/23g-xmp-vaf
title: Viguiera robusta Gardner

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/79e-jjd-47m
title: Arundo donax L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/nxf-2rn-hze
title: Anthriscus caucalis M. Bieb.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.10193.97123
title: Certificate of attendance - 18th Annual World Congress on Insulin Resistance, Diabetes & Cardiovascular Disease
DOI: 10.3535/mnw-sr3-7ps
title: Daphne cneorum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/nw3-n8h-6qy
title: Avena sterilis subsp. ludoviciana (Durieu) Gillet & Magne

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.30955.77604
title: SHIRAZ CITY OF FLOWERS AND POETRY
DOI: 10.3535/rm9-sq2-yan
title: Digitalis grandiflora Mill.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ssj-gdr-042
title: Cassia occidentalis L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/t1n-8bh-eja
title: Danthonia chilensis var. chilensis E. Desv.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.27600.33285
title: Reviewer Studi Kualitatif Perilaku Ibu terhadap Pemberian ASI Eksklusif di Puskesmas Banemo, Kabupaten Halmahera Tengah
DOI: 10.3535/4gb-0dm-p2p
title: Papaver rhoeas L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ggl-9zt-0mc
title: Astrebla pectinata (Lindl.) F. Muell. & Benth.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/y90-gca-cxs
title: Chaerophyllum aromaticum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/1gh-qk1-zed
title: Alyssum alyssoides (L.) L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/6ra-grn-32k
title: Viguiera kunthiana Gardner

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/pd6-90b-vc3
title: Conium maculatum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.32882.53447
title: TRANSGÉNEROS Y EXCLUSIONES SOCIALES
DOI: 10.3535/1rf-qam-12w
title: Cervaria rivini Gaertn.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/8ec-l0e-9n7
title: Torilis nodosa (L.) Gaertn.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/wah-b2x-4ft
title: Astragalus angustifolius Lam.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ata-34q-j7q
title: Pedicularis verticillata L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/snk-gj3-sb6
title: Heracleum sphondylium subsp. sibiricum (L.) Simonk.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/tq0-bqd-hda
title: Byttneria gayana A. St.-Hil.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.25385.21604
title: Mycobacterium phage Momo: Complete Genome. NCBI GenBank: KR080196.1
DOI: 10.3535/8d4-nb6-whk
title: Pedicularis verticillata L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/nw6-mt2-xev
title: Wedelia paludosa DC.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/sk1-tem-hmw
title: Byttneria ramosissima Pohl

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.31257.24165
title: HPPC test
DOI: 10.3535/11a-l8a-8nz
title: Wedelia goyazensis Gardner

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/ez2-hgs-656
title: Laserpitium siler L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/sm3-ycs-va4
title: Tordylium maximum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/dz8-hzn-z76
title: Danthonia chilensis var. chilensis E. Desv.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/mc2-bj2-2l9
title: Viguiera kunthiana Gardner

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/tk9-hp9-6yb
title: Cassia multijuga Rich.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/63s-xfa-jjl
title: Byttneria fulva Poepp.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/cwt-43z-z7d
title: Peucedanum alsaticum L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/xep-jc1-w56
title: Eugenia hyemalis Cambess.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/0xh-tmz-zfm
title: Geum reptans L.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/gjx-4xw-5ym
title: Byttneria jackiana Wall.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.3535/n0b-v3w-rcc
title: Anthriscus cerefolium (L.) Hoffm.

description: Digital Specimen for the physical specimen hosted at Natural History Museum Vienna.
DOI: 10.13140/rg.2.2.15397.52969
title: The Urgency of Digital versus Conventional Community Services; Indonesia as Development Country (The Mid of Pandemic and Sustainable Development)
DOI: 10.15468/dl.kdpnry
title: Occurrence Download

description: A dataset containing 1756 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hetaerina cruentata (Rambur, 1842)"
 ]
}

 The dataset includes 1756 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054176-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18130/v3/mburd6
title: Complete parameters: Demographics; Medical History; Image Results; Medication; Laboratory Results; Cardiovascular Questionares

description: All paramaters collected and measured for patients enrolled.
DOI: 10.15468/dl.fz86s9
title: Occurrence Download

description: A dataset containing 1362 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hetaerina vulnerata Hagen, 1853"
 ]
}

 The dataset includes 1362 records from 39 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054177-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15690032
title: Marine magnetic measurements acquired in Project EROVMUS 2024.11

description: Raw magnetic data (total field) acquired in November 2024, in EROVMUS Project, on the Romanian continental shelf, off the southern Romanian coast.
DOI: 10.5281/zenodo.15690031
title: Marine magnetic measurements acquired in Project EROVMUS 2024.11

description: Raw magnetic data (total field) acquired in November 2024, in EROVMUS Project, on the Romanian continental shelf, off the southern Romanian coast.
DOI: 10.5281/zenodo.15690190
title: TABLE 1 in Crocodylomorph and dinosaur tracks from the lowermost Jurassic of Le Veillon (western France): ichnotaxonomic revision of the type material (Lapparent collection)

description: TABLE 1. — Values measured on Hettangian crocodylomorph tracks from Le Veillon. Abbreviations: LM, LP, length of manus and pes tracks, respectively; WM, WP, width of manus and pes tracks, respectively; I-V, divarication angle between digit I and digit V; I-IV, divarication angle between digit I and digit IV (all in cm except I-IV and I-V in degrees).
SpecimensLapparent & Montenat 1967This studyPes/manusLMWMI-VLPWPI-IV04C02_B_1B. gilberti (pl. I.3)B. deweyiPes–––3.9––04C02_B_2B. gilberti (fig. 4A; pl. I.3)B. deweyiPes–––3.13.2–04C02_B_3B. gilberti (pl. I.3)B. deweyiPes–––3.53.17304C02_B_4B. gilberti (pl. I.3)B. deweyiManus1.71.8––––04C04_A_2B. gilberti (fig. 4Bb; pl. VIII)B. deweyiPes–––3.93.15704C04_A_3B. gilberti (pl. VIII)B. deweyiManus1.31.8––––04C09_B–B. deweyiPes/manus set2.12––––04C10_A_1B. gilberti (fig. 4A; pl. I.1) HolotypeB. deweyiPes/manus set21.9–3.83.16004C10_A_2B. gilberti (fig. 4A; pl. I.1) HolotypeB. deweyiPes/manus set–––3.12.96404C14_AB. gilberti (fig. 4Bc)B. deweyiManus1.11.6––––04C14_CB. gilberti (pl. I.2)B. deweyiPes/manus set1.7––33.84404C14_D–B. deweyiPes–––2.72.404C14_F–B. deweyiPes/manus set1.91.6–3.42.83604C14_G–B. deweyiPes/manus set1.81.7–2.92.1–04C14_H–B. deweyiPes–––3.1––ULB-04C10_E–B. deweyiPes P1–––2.93.279ULB-04C10_E–B. deweyiPes P3–––3380ULB-04C10_E–B. deweyiManus M42.22.2––––ULB-04C10_E–B. deweyiPes P5–––2.93.282ULB-04C10_E–B. deweyiManus M52.4–––––ULB-04C14_IUnnamed track n°1 (fig. 18)Batrachopus isp.Pes–––3.33.2–ULB-04C17_AUnnamed track n°1 (fig. 18)Batrachopus isp.Pes–––3.62.8–ULB-04C15_ADahutherium sp. (fig. 5bis)Batrachopus isp.Pes–––33.983
description: Published as part of Moreau, Jean-David, Vullo, Romain, Bichr, Elsie, Thomas, Jérôme, Gand, Georges, Gagnaison, Cyril, Barrier, Pascal & Néraudeau, Didier, 2024, Crocodylomorph and dinosaur tracks from the lowermost Jurassic of Le Veillon (western France): ichnotaxonomic revision of the type material (Lapparent collection), pp. 347 in Geodiversitas 46 (8) on page 347, DOI: 10.5252/geodiversitas2024v46a8, http://zenodo.org/record/11501840
DOI: 10.5281/zenodo.15690191
title: TABLE 1 in Crocodylomorph and dinosaur tracks from the lowermost Jurassic of Le Veillon (western France): ichnotaxonomic revision of the type material (Lapparent collection)

description: TABLE 1. — Values measured on Hettangian crocodylomorph tracks from Le Veillon. Abbreviations: LM, LP, length of manus and pes tracks, respectively; WM, WP, width of manus and pes tracks, respectively; I-V, divarication angle between digit I and digit V; I-IV, divarication angle between digit I and digit IV (all in cm except I-IV and I-V in degrees).
SpecimensLapparent & Montenat 1967This studyPes/manusLMWMI-VLPWPI-IV04C02_B_1B. gilberti (pl. I.3)B. deweyiPes–––3.9––04C02_B_2B. gilberti (fig. 4A; pl. I.3)B. deweyiPes–––3.13.2–04C02_B_3B. gilberti (pl. I.3)B. deweyiPes–––3.53.17304C02_B_4B. gilberti (pl. I.3)B. deweyiManus1.71.8––––04C04_A_2B. gilberti (fig. 4Bb; pl. VIII)B. deweyiPes–––3.93.15704C04_A_3B. gilberti (pl. VIII)B. deweyiManus1.31.8––––04C09_B–B. deweyiPes/manus set2.12––––04C10_A_1B. gilberti (fig. 4A; pl. I.1) HolotypeB. deweyiPes/manus set21.9–3.83.16004C10_A_2B. gilberti (fig. 4A; pl. I.1) HolotypeB. deweyiPes/manus set–––3.12.96404C14_AB. gilberti (fig. 4Bc)B. deweyiManus1.11.6––––04C14_CB. gilberti (pl. I.2)B. deweyiPes/manus set1.7––33.84404C14_D–B. deweyiPes–––2.72.404C14_F–B. deweyiPes/manus set1.91.6–3.42.83604C14_G–B. deweyiPes/manus set1.81.7–2.92.1–04C14_H–B. deweyiPes–––3.1––ULB-04C10_E–B. deweyiPes P1–––2.93.279ULB-04C10_E–B. deweyiPes P3–––3380ULB-04C10_E–B. deweyiManus M42.22.2––––ULB-04C10_E–B. deweyiPes P5–––2.93.282ULB-04C10_E–B. deweyiManus M52.4–––––ULB-04C14_IUnnamed track n°1 (fig. 18)Batrachopus isp.Pes–––3.33.2–ULB-04C17_AUnnamed track n°1 (fig. 18)Batrachopus isp.Pes–––3.62.8–ULB-04C15_ADahutherium sp. (fig. 5bis)Batrachopus isp.Pes–––33.983
description: Published as part of Moreau, Jean-David, Vullo, Romain, Bichr, Elsie, Thomas, Jérôme, Gand, Georges, Gagnaison, Cyril, Barrier, Pascal & Néraudeau, Didier, 2024, Crocodylomorph and dinosaur tracks from the lowermost Jurassic of Le Veillon (western France): ichnotaxonomic revision of the type material (Lapparent collection), pp. 347 in Geodiversitas 46 (8) on page 347, DOI: 10.5252/geodiversitas2024v46a8, http://zenodo.org/record/11501840
DOI: 10.15468/dl.9gdy9c
title: Occurrence Download

description: A dataset containing 423 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Aedes albopictus (Skuse, 1894)",
 "Country is Germany",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 1990"
 ]
}

 The dataset includes 423 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054178-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15126469
title: Ligand Controlled Regioselectivities in C-H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

description: Supporting Material for the Article:

Ligand Controlled Regioselectivities in C-H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

Deufel, Fritz; van Gemmeren, Manuel; ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-f723q-v2

 

Description:

Strategies to understand ligand effects on regioselectivities of C–H activation processes were investigated using an alkynylation of thiophenes as model system. The results shed light on the role of dispersion models for the correct prediction of reaction outcomes and propose new roles for solvent and silver additive. The utility of multivariate linear regression in predicting selectivities across mechanistic regimes is demonstrated.

 

Contents:

SupportingData_Computational.xlsx: Computational data including: Energy and free energy values, benchmarks, MLR Models and Data, etc. 

SupportingData_Experimental.xlsx: Experimental data including: concentration vs time profiles for order and KIE determination, NMR integration, parallel KIE deuteration degrees, etc.

RawExperimentalData.zip: NMR raw data of FIDs and MS data for deuteration degrees

RawComputationalData.zip: .xyz coordinate files of relevant structures for DFT & MLR study, Matlab input and scripts
DOI: 10.5281/zenodo.15690139
title: Ligand Controlled Regioselectivities in C-H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

description: Supporting Material for the Article:

Ligand Controlled Regioselectivities in C-H Activation - A Case Study on Approaches for the Rationalization and Prediction of Selectivities

Deufel, Fritz; van Gemmeren, Manuel; ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-f723q-v2

 

Description:

Strategies to understand ligand effects on regioselectivities of C–H activation processes were investigated using an alkynylation of thiophenes as model system. The results shed light on the role of dispersion models for the correct prediction of reaction outcomes and propose new roles for solvent and silver additive. The utility of multivariate linear regression in predicting selectivities across mechanistic regimes is demonstrated.

 

Contents:

SupportingData_Computational.xlsx: Computational data including: Energy and free energy values, benchmarks, MLR Models and Data, etc. 

SupportingData_Experimental.xlsx: Experimental data including: concentration vs time profiles for order and KIE determination, NMR integration, parallel KIE deuteration degrees, etc.

RawExperimentalData.zip: NMR raw data of FIDs and MS data for deuteration degrees

RawComputationalData.zip: .xyz coordinate files of relevant structures for DFT & MLR study, Matlab input and scripts
DOI: 10.15468/dl.atfz8y
title: Occurrence Download

description: A dataset containing 5796 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((103.1558 21.5863,111.93465 20.48331,114.97348 26.59299,109.99317 28.46424,102.56492 27.04499,101.12991 23.38011,103.1558 21.5863))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Squamata",
 "Year 1950-2025"
 ]
}

 The dataset includes 5796 records from 32 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0054179-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15364402
title: Assembly of polyplexes for RNA delivery

description: This repository contains simulation data, input files, and analysis scripts used to prepare the manuscript "Assembly of polyplexes for RNA delivery" by Jonas Hans Lehnen, Jorge Moreno Herrero, Heinrich Haas, Friederike Schmid, Giovanni Settanni. 

Directory Structure and Contents





Trajectories/



It contains simulation trajectories corresponding to the results presented in the manuscript.

For convenience, the trajectories for each simulated condition are provided in separate ZIP archives.

The file: `md_tuned.xtc` contains the trajectory (GROMACS xtc format).

The GROMACS run input file `md_tuned.tpr` as well as the GROMACS coordinate files `md_tuned.gro` and `em.gro`are also provided.



The files `md_tuned_PEI.*` and `md_tuned_RNA.*` are from equilibration simulations of PEI or RNA individually.


Subdirectories:



`trajectories_lPEI*`: Simulations with different PEI chain lengths and 8 RNA chains.

`trajectories_nRNA32/` and `trajectories_nRNA64/`: Simulations with 32 or 64 RNA chains and PEI chains of length 10.

`trajectories_merged_start/`: Simulations where PEI is added to a pre-formed nanoparticle (NP).

`trajectories_density0*/` : Simulations where RNA concentration is 0.* times the concentration of the other simulations.

`Npei*` : Simulations with different amounts of PEI chains





SimulationSkripts/



It contains all necessary input files and scripts required to run the simulations.



Data/



It contains averaged results across all simulation runs, including:



Radius of gyration (Rg)

Net charge

Zeta potential





AnalysisSkripts/



It contains Python scripts used to analyze simulation trajectories.

Key Script: `full_analysis_fname.py` to analyze a single trajectoryUsage:      python full_analysis_fname.py [PATH_TO_SIMULATION]where [PATH_TO_SIMULATION] is the full path and prefix of the simulation files (i.e. without extension `.tpr` and `.trr`)For example, to analyze the trajectory stored in the files     `foo/md_tuned.tpr` and `foo/md_tuned.trr`, the command is:      python full_analysis_fname.py "foo/md_tuned"Note: This script can also analyze PEI and RNA counterions, but this feature is disabled by default due to its slow performance and large output size.Hint: Use `full_analysis_fname_xtc.py` to analyze provided `.xtc` trajectory files.

4.1. AnalysisSkripts/Cluster_Analysis/



It  contains scripts used to generate aggregated results for (results are show in /DATA):



Rg (radius of gyration)

Charge

Zeta potential



Refer to the README file inside this directory for more details.





SimulationSkripts/



It contains all necessary scripts to run the simulations.

Refer to the README file inside this directory for more details.






Notes

-----

- All data and scripts are provided as used in the publication to support reproducibility.

- For questions or customization of scripts, please refer to the inline comments within each script.

"""
DOI: 10.5281/zenodo.15364403
title: Assembly of polyplexes for RNA delivery

description: This repository contains simulation data, input files, and analysis scripts used to prepare the manuscript "Assembly of polyplexes for RNA delivery" by Jonas Hans Lehnen, Jorge Moreno Herrero, Heinrich Haas, Friederike Schmid, Giovanni Settanni. 

Directory Structure and Contents





Trajectories/



It contains simulation trajectories corresponding to the results presented in the manuscript.

For convenience, the trajectories for each simulated condition are provided in separate ZIP archives.

The file: `md_tuned.xtc` contains the trajectory (GROMACS xtc format).

The GROMACS run input file `md_tuned.tpr` as well as the GROMACS coordinate files `md_tuned.gro` and `em.gro`are also provided.



The files `md_tuned_PEI.*` and `md_tuned_RNA.*` are from equilibration simulations of PEI or RNA individually.


Subdirectories:



`trajectories_lPEI*`: Simulations with different PEI chain lengths and 8 RNA chains.

`trajectories_nRNA32/` and `trajectories_nRNA64/`: Simulations with 32 or 64 RNA chains and PEI chains of length 10.

`trajectories_merged_start/`: Simulations where PEI is added to a pre-formed nanoparticle (NP).

`trajectories_density0*/` : Simulations where RNA concentration is 0.* times the concentration of the other simulations.

`Npei*` : Simulations with different amounts of PEI chains





SimulationSkripts/



It contains all necessary input files and scripts required to run the simulations.



Data/



It contains averaged results across all simulation runs, including:



Radius of gyration (Rg)

Net charge

Zeta potential





AnalysisSkripts/



It contains Python scripts used to analyze simulation trajectories.

Key Script: `full_analysis_fname.py` to analyze a single trajectoryUsage:      python full_analysis_fname.py [PATH_TO_SIMULATION]where [PATH_TO_SIMULATION] is the full path and prefix of the simulation files (i.e. without extension `.tpr` and `.trr`)For example, to analyze the trajectory stored in the files     `foo/md_tuned.tpr` and `foo/md_tuned.trr`, the command is:      python full_analysis_fname.py "foo/md_tuned"Note: This script can also analyze PEI and RNA counterions, but this feature is disabled by default due to its slow performance and large output size.Hint: Use `full_analysis_fname_xtc.py` to analyze provided `.xtc` trajectory files.

4.1. AnalysisSkripts/Cluster_Analysis/



It  contains scripts used to generate aggregated results for (results are show in /DATA):



Rg (radius of gyration)

Charge

Zeta potential



Refer to the README file inside this directory for more details.





SimulationSkripts/



It contains all necessary scripts to run the simulations.

Refer to the README file inside this directory for more details.






Notes

-----

- All data and scripts are provided as used in the publication to support reproducibility.

- For questions or customization of scripts, please refer to the inline comments within each script.

"""