Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate

Barić, Danijela

Skup podataka

Institut Ruđer Bošković, 2025. urn:nbn:hr:241:872731

Skup podataka

Skup podataka: wt-bche-13_20.nc, 190.92 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
20 ns MD Trajectory for substituted biscarbamate in complex with wild type BChE (engleski)

Dokumentacija: wt-bche-13-top.txt, 3.47 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
Topology of enzyme-ligand (wild type BChE-biscarbamate) system, enabling the visual inspection of MD simulation provided above. (engleski)

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APA 6th Edition

Barić, D. (2025). Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate [Skup podataka]. https://urn.nsk.hr/urn:nbn:hr:241:872731.

MLA 8th Edition

Barić, Danijela. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković, 2025. 22.03.2025. https://urn.nsk.hr/urn:nbn:hr:241:872731.

Chicago 17th Edition

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.

Harvard

Barić, D. 2025. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. Institut Ruđer Bošković. [Online]. [Citirano 22.03.2025.]. Preuzeto s: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Vancouver

Barić D. Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate. [Internet]. Institut Ruđer Bošković; 2025, [pristupljeno 22.03.2025.] Dostupno na: https://urn.nsk.hr/urn:nbn:hr:241:872731.

IEEE

D. Barić, Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate, Institut Ruđer Bošković, 2025. Citirano: 22.03.2025. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:241:872731.

Za citiranje koristite ovu mrežnu adresu: https://urn.nsk.hr/urn:nbn:hr:241:872731

Naslov (engleski)	Molecular dynamics simulation of complex of wild type butyrylcholinesterase and piperidine substituted biscarbamate
Autor	Danijela Barić
Znanstveno / umjetničko područje, polje i grana	PRIRODNE ZNANOSTI Kemija Primijenjena kemija
Sažetak (engleski)	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.
Metodologija (engleski)	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.
Ključne riječi (engleski)
Jezik	engleski
URN:NBN	urn:nbn:hr:241:872731
Datum objave	2025-01-20
Izdavač	Institut Ruđer Bošković Ruđer Bošković Institute
Prava pristupa	Otvoreni pristup
Uvjeti korištenja
Datum i vrijeme pohrane	2025-01-20 13:02:39