Dataset
Trajectory-WT_MOL13
Ruđer Bošković Institute, 2025. urn:nbn:hr:241:872731
Barić, Danijela

 Dataset
Dataset: wt-bche-13_20.nc, 190.92 MB
Access Condition: Open access
Description:
20 ns MD Trajectory for substituted biscarbamate in complex with wild type BChE (English)

Documentation: wt-bche-13-top.txt, 3.47 MB
Access Condition: Open access
Description:
Topology of enzyme-ligand (wild type BChE-biscarbamate) system, enabling the visual inspection of MD simulation provided above. (English)

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Cite this document

Barić, D. (2025). Trajectory-WT_MOL13 [Data set]. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, Danijela. Trajectory-WT_MOL13. Institut Ruđer Bošković, 2025. 14 Feb 2025. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, Danijela. 2025. Trajectory-WT_MOL13. Institut Ruđer Bošković. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, D. 2025. Trajectory-WT_MOL13. Institut Ruđer Bošković. [Online]. [Accessed 14 February 2025]. Available from: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić D. Trajectory-WT_MOL13. [Internet]. Institut Ruđer Bošković; 2025, [cited 2025 February 14] Available from: https://urn.nsk.hr/urn:nbn:hr:241:872731.

D. Barić, Trajectory-WT_MOL13, Institut Ruđer Bošković, 2025. Accessed on: Feb 14, 2025. Available: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Title (english)Trajectory-WT_MOL13
AuthorDanijela Barić
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Applied Chemistry
Abstract (english)
The data comprises the trajectory of a molecular dynamics simulation of the complex formed between wild type BChE and a selected ligand (a biscarbamate), spanning 20 ns.
Methods (english)The simulation is performed using AMBER program package. Production MD simulations were then conducted without constraints for 20 nanoseconds under NPT conditions (300 K and 1 atm), following a series of equilibration calculations that included energy minimizations and short (20 ps) MD simulations, with harmonic restraints gradually reduced to zero and adjustments made to volume and temperature. Target values for temperature and pressure were set to 300 K and 1 atm, respectively.
Keywords (english)
Languageenglish
URN:NBNurn:nbn:hr:241:872731
Publication2025-01-20
PublisherInstitut Ruđer Bošković
Ruđer Bošković Institute
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2025-01-20 13:02:39