Dataset
Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate
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). Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate [Data set]. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, Danijela. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković, 2025. 21 Mar 2025. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, Danijela. 2025. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić, D. 2025. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković. [Online]. [Accessed 21 March 2025]. Available from: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Barić D. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. [Internet]. Institut Ruđer Bošković; 2025, [cited 2025 March 21] Available from: https://urn.nsk.hr/urn:nbn:hr:241:872731.

D. Barić, Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate, Institut Ruđer Bošković, 2025. Accessed on: Mar 21, 2025. Available: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Title (english)Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate
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 Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) icon
Created on2025-01-20 13:02:39