Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate

Barić, Danijela

Dataset

Ruđer Bošković Institute, 2025. urn:nbn:hr:241:727972

Dataset

Dataset: bche_aa-13_100.nc, 954.02 MB
Access Condition: Open access
Description:
100 ns MD Trajectory for selected biscarbamate in complex with atypical BChE (English)

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

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Cite this document

APA 6th Edition

Barić, D. (2025). Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate [Data set]. https://urn.nsk.hr/urn:nbn:hr:241:727972.

MLA 8th Edition

Barić, Danijela. Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković, 2025. 13 Feb 2025. https://urn.nsk.hr/urn:nbn:hr:241:727972.

Chicago 17th Edition

Barić, Danijela. 2025. Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković. https://urn.nsk.hr/urn:nbn:hr:241:727972.

Harvard

Barić, D. 2025. Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković. [Online]. [Accessed 13 February 2025]. Available from: https://urn.nsk.hr/urn:nbn:hr:241:727972.

Vancouver

Barić D. Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate. [Internet]. Institut Ruđer Bošković; 2025, [cited 2025 February 13] Available from: https://urn.nsk.hr/urn:nbn:hr:241:727972.

IEEE

D. Barić, Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate, Institut Ruđer Bošković, 2025. Accessed on: Feb 13, 2025. Available: https://urn.nsk.hr/urn:nbn:hr:241:727972.

Cite this item: https://urn.nsk.hr/urn:nbn:hr:241:727972

Title (english)	Molecular dynamics simulation of complex of atypical butyrylcholinesterase and piperidine substituted biscarbamate
Author	Danijela 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 atypical BChE and a selected ligand (a biscarbamate), 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)
Language	english
URN:NBN	urn:nbn:hr:241:727972
Publication	2025-01-20
Publisher	Institut Ruđer Bošković Ruđer Bošković Institute
Access conditions	Open access
Terms of use
Created on	2025-01-20 13:11:50