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

 Skup podataka
Skup podataka: traj_m1b.nc, 956.42 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
100 ns MD Trajectory for resveratrol carbamate derivative in complex with BChE (engleski)

Dokumentacija: 3djy_nw_ns-m1b-top.txt, 3.47 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
Topology of enzyme-ligand system, enabling the visual inspection of MD simulation provided above. (engleski)

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Citirajte ovaj rad

Barić, D. (2024). Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative [Skup podataka]. 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. 24.03.2025. 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]. [Citirano 24.03.2025.]. Preuzeto s: 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, [pristupljeno 24.03.2025.] Dostupno na: 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. Citirano: 24.03.2025. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:241:925659.

Za citiranje koristite ovu mrežnu adresu: https://urn.nsk.hr/urn:nbn:hr:241:925659
Naslov (engleski)Molecular dynamics simulation of complex of butyrylcholinesterase and resveratrol carbamate derivative
AutorDanijela 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 BChE and a selected ligand (a carbamate derivative of resveratrol), spanning 100 ns.
Metodologija (engleski)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.
Ključne riječi (engleski)
Jezikengleski
URN:NBNurn:nbn:hr:241:925659
Datum objave2024-12-13
GeolokacijaZagreb, Hrvatska
IzdavačInstitut Ruđer Bošković
Ruđer Bošković Institute
Prava pristupaOtvoreni pristup
Uvjeti korištenjaIkona licence Prenošenje u javno dobro (CC0 1.0)
Datum i vrijeme pohrane2024-12-13 08:44:19