Data for: “Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations”

Description

This dataset relates to work carried out on the development of new algorithms to determine the crystallinity of triacylglycerides. MD simulations were carried out in GROMACS, while the analysis is carried out using Python.

Date made available	4 Nov 2022
Publisher	University of Strathclyde

Contact

[email protected]

DOI
10.15129/f711eca0-b564-43ec-8c6e-7178ba78f4eb

Access Dataset

atomtypes.atp
File: application/octet-stream, 379 bytes
Type: Dataset
Licence: CC BY 4.0
ffbonded.itp
File: application/octet-stream, 1.86 KB
Type: Dataset
Licence: CC BY 4.0
ffnonbonded.itp
File: application/octet-stream, 907 bytes
Type: Dataset
Licence: CC BY 4.0
forcefield.itp
File: application/octet-stream, 154 bytes
Type: Dataset
Licence: CC BY 4.0
eq_273K_373K_50ns_NPT_anisotropic_bar.mdp
File: application/octet-stream, 962 bytes
Type: Dataset
Licence: CC BY 4.0
article_script.py
File: text/x-scriptphyton, 40.6 KB
Type: Dataset
Licence: CC BY 4.0
Figure_1.jpg
File: image/jpeg, 1.05 MB
Type: Dataset
Licence: CC BY 4.0
Figure_2.jpg
File: image/jpeg, 141 KB
Type: Image
Licence: CC BY 4.0
Figure_3.jpg
File: image/jpeg, 301 KB
Type: Image
Licence: CC BY 4.0
Figure_4.jpg
File: image/jpeg, 261 KB
Type: Image
Licence: CC BY 4.0
min_parameter_file.mdp
File: application/octet-stream, 607 bytes
Type: Dataset
Licence: CC BY 4.0
TOC_graphic.jpg
File: image/jpeg, 155 KB
Type: Image
Licence: CC BY 4.0
topology_unit_cells.zip
File: application/zip, 39.9 KB
Type: Dataset
Licence: CC BY 4.0
melting_eq_3.edr
File: application/octet-stream, 61 KB
Type: Dataset
Licence: CC BY 4.0
melting_eq_3.gro
File: application/octet-stream, 822 KB
Type: Dataset
Licence: CC BY 4.0
melting_eq_3.log
File: text/plain, 80.2 KB
Type: Dataset
Licence: CC BY 4.0
melting_min.gro
File: application/octet-stream, 536 KB
Type: Dataset
Licence: CC BY 4.0
melting_min.trr
File: application/octet-stream, 143 KB
Type: Dataset
Licence: CC BY 4.0
melting_eq_3_pbc.xtc
File: application/octet-stream, 4.64 MB
Type: Dataset
Licence: CC BY 4.0
sim_box_1_4.gro
File: application/octet-stream, 536 KB
Type: Dataset
Licence: CC BY 4.0
melting_min_coloured.gro
File: application/octet-stream, 536 KB
Type: Dataset
Licence: CC BY 4.0
mixed_eq.edr
File: application/octet-stream, 61 KB
Type: Dataset
Licence: CC BY 4.0
mixed_eq.log
File: text/plain, 70.6 KB
Type: Dataset
Licence: CC BY 4.0
mixed_eq.gro
File: application/octet-stream, 4.82 MB
Type: Dataset
Licence: CC BY 4.0
mixed_min.gro
File: application/octet-stream, 3.14 MB
Type: Dataset
Licence: CC BY 4.0
mixed_min_coloured.gro
File: application/octet-stream, 3.14 MB
Type: Dataset
Licence: CC BY 4.0
sim_box_1_6.gro
File: application/octet-stream, 3.14 MB
Type: Dataset
Licence: CC BY 4.0
mixed_eq_pbc.xtc
File: application/octet-stream, 27.8 MB
Type: Dataset
Licence: CC BY 4.0
SMILES.csv
File: application/octet-stream, 76 bytes
Type: Dataset
Licence: CC BY 4.0
eq_293K_5ns_NPT_anisotropic_bar.mdp
File: application/octet-stream, 841 bytes
Type: Dataset
Licence: CC BY 4.0
readme.txt
File: text/plain, 2.28 KB
Type: Dataset
Licence: CC BY 4.0

1 Article

Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations
Cordina, R. J., Smith, B. & Tuttle, T., 28 Nov 2022, In: Journal of Chemical Information and Modeling . 62, 22, p. 5601-5606 6 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
5 Citations (Scopus)

27 Downloads (Pure)

Cite this

Cordina, R. (Creator), Smith, B. (Creator), Tuttle, T. (Creator) (4 Nov 2022). Data for: “Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations”. University of Strathclyde. atomtypes(.atp), ffbonded(.itp), ffnonbonded(.itp), forcefield(.itp), eq_273K_373K_50ns_NPT_anisotropic_bar(.mdp), article_script(.py), Figure_1(.jpg), Figure_2(.jpg), Figure_3(.jpg), Figure_4(.jpg), min_parameter_file(.mdp), TOC_graphic(.jpg), topology_unit_cells(.zip), melting_eq_3(.edr), melting_eq_3(.gro), melting_eq_3(.log), melting_min(.gro), melting_min(.trr), melting_eq_3_pbc(.xtc), sim_box_1_4(.gro), melting_min_coloured(.gro), mixed_eq(.edr), mixed_eq(.log), mixed_eq(.gro), mixed_min(.gro), mixed_min_coloured(.gro), sim_box_1_6(.gro), mixed_eq_pbc(.xtc), SMILES(.csv), eq_293K_5ns_NPT_anisotropic_bar(.mdp), readme(.txt). 10.15129/f711eca0-b564-43ec-8c6e-7178ba78f4eb

Data for: “Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations”

Description

Contact

DOI

Access Dataset

Research output

Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations

Cite this