Dataset
Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative
Ruđer Bošković Institute, 2024. urn:nbn:hr:241:925659
Barić, Danijela

 Dataset
Dataset: traj_m1b.nc, 956.42 MB
Access Condition: Open access
Description:
100 ns MD Trajectory for resveratrol carbamate derivative in complex with BChE (English)

Documentation: 3djy_nw_ns-m1b-top.txt, 3.47 MB
Access Condition: Open access
Description:
Topology of enzyme-ligand system, enabling the visual inspection of MD simulation provided above. (English)

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Cite this document

Barić, D. (2024). Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative [Data set]. https://urn.nsk.hr/urn:nbn:hr:241:925659.

Barić, Danijela. Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative. Institut Ruđer Bošković, 2024. 07 Mar 2025. https://urn.nsk.hr/urn:nbn:hr:241:925659.

Barić, Danijela. 2024. Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative. Institut Ruđer Bošković. https://urn.nsk.hr/urn:nbn:hr:241:925659.

Barić, D. 2024. Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative. Institut Ruđer Bošković. [Online]. [Accessed 07 March 2025]. Available from: https://urn.nsk.hr/urn:nbn:hr:241:925659.

Barić D. Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative. [Internet]. Institut Ruđer Bošković: Zagreb, HR; 2024, [cited 2025 March 07] Available from: https://urn.nsk.hr/urn:nbn:hr:241:925659.

D. Barić, Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative, Institut Ruđer Bošković, 2024. Accessed on: Mar 07, 2025. Available: https://urn.nsk.hr/urn:nbn:hr:241:925659.

Title (english)Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative
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 BChE and a selected ligand (a carbamate derivative of resveratrol), spanning 100 ns.
Methods (english)The simulation is performed using AMBER program package. Production MD simulations were then conducted without constraints for 100 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:241:925659
Publication2024-12-13
GeolocationZagreb, Croatia
PublisherInstitut Ruđer Bošković
Ruđer Bošković Institute
Access conditionsOpen access
Terms of useLicence Public Domain Dedication icon
Created on2024-12-13 08:44:19