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

Barić, Danijela

Skup podataka

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

Skup podataka

Skup podataka: bche_aa-13_100.nc, 954.02 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
100 ns MD Trajectory for selected biscarbamate in complex with atypical BChE (engleski)

Dokumentacija: bche_aa-13-top.txt, 3.47 MB
Pravo pristupa: Otvoren pristup
Opis datoteke:
Topology of enzyme-ligand (atypical 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 atypical butyrylcholinesterase and piperidine substituted biscarbamate [Skup podataka]. 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. 20.02.2025. 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]. [Citirano 20.02.2025.]. Preuzeto s: 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, [pristupljeno 20.02.2025.] Dostupno na: 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. Citirano: 20.02.2025. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:241:727972.

Za citiranje koristite ovu mrežnu adresu: https://urn.nsk.hr/urn:nbn:hr:241:727972

Naslov (engleski)	Molecular dynamics simulation of complex of atypical 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 atypical BChE and a selected ligand (a biscarbamate), 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)
Jezik	engleski
URN:NBN	urn:nbn:hr:241:727972
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 13:11:50