Zobrazeno 1 - 10
of 3 109
pro vyhledávání: '"GROMACS"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-13 (2024)
Abstract Molecular dynamics simulations serve as a prevalent approach for investigating the dynamic behaviour of proteins and protein–ligand complexes. Due to its versatility and speed, GROMACS stands out as a commonly utilized software platform fo
Externí odkaz:
https://doaj.org/article/3df8d98bfc3e4c3e9e69933774a77f96
Publikováno v:
Journal of Applied Pharmaceutical Research, Vol 12, Iss 5, Pp 124-132 (2024)
Background: This study shows how oleanen-3-yl acetate, a plant substance found in Hemidesmus indicus, can be used as a medicine by looking at how it interacts with important signaling proteins in tumor inflammation. Methodology: Molecular docking and
Externí odkaz:
https://doaj.org/article/8f8f0e9d0620476583a7be29d8fbc282
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-14 (2024)
Abstract Bacterial vaginosis (BV), primarily attributed to Gardnerella vaginalis, poses significant challenges due to antibiotic resistance and suboptimal treatment outcomes. This study presents an integrated approach to identify potential drug targe
Externí odkaz:
https://doaj.org/article/becf2730d8824fdebaac46991e21dab7
Autor:
Jie Ying Koh, Ianatul Khoiroh
Publikováno v:
Journal of Ionic Liquids, Vol 4, Iss 2, Pp 100104- (2024)
Betaine-based (BET) deep eutectic solvents (DESs) made with isoalcohols of varying hydrocarbon chain lengths, namely triethylene glycol (TEG), 1, 2-ethanediol (ETD), 1, 3-propanediol (PPD) and 1, 4-butanediol (BTD) were modelled. Their effects on the
Externí odkaz:
https://doaj.org/article/0e5c485d82f94486813aa7fdca22ff85
Publikováno v:
Food Bioengineering, Vol 2, Iss 2, Pp 127-138 (2023)
Abstract With the world turning its attention towards sustainable protein sources, mung bean, in recent times has garnered significant research acclaim. As an emerging functional food that is rich in protein, little is known about its characteristics
Externí odkaz:
https://doaj.org/article/1334e4e167ed4f4a81d79fc6e84a23eb
Autor:
Ivo Henrique Provensi Vieira, Eduardo Buganemi Botelho, Thales Junior de Souza Gomes, Roger Kist, Rafael Andrade Caceres, Fernando Berton Zanchi
Publikováno v:
BMC Bioinformatics, Vol 24, Iss 1, Pp 1-8 (2023)
Abstract Background The molecular dynamics is an approach to obtain kinetic and thermodynamic characteristics of biomolecular structures. The molecular dynamics simulation softwares are very useful, however, most of them are used in command line form
Externí odkaz:
https://doaj.org/article/1b417199c11741ca9eaf3e0e8274238d
CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
Autor:
Abeeb Abiodun Yekeen, Olanrewaju Ayodeji Durojaye, Mukhtar Oluwaseun Idris, Hamdalat Folake Muritala, Rotimi Olusanya Arise
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 4849-4858 (2023)
Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular studies to investigate the dynamics, energetics, and interactions of a wide range of biological systems at the atomic level. GROMACS is a widely used free and op
Externí odkaz:
https://doaj.org/article/0683db88995849cf977420a12df4d399
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 2602-2612 (2023)
The FtsQBL is an essential molecular complex sitting midway through bacterial divisome assembly. To visualize and understand its structure, and the consequences of its membrane anchorage, we produced a model of the E. coli complex using the deep-lear
Externí odkaz:
https://doaj.org/article/f86fa9d9863447ae968db1c3178d5ffe
Publikováno v:
Computation, Vol 12, Iss 1, p 18 (2024)
Severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) virus syndrome caused the recent outbreak of COVID-19 disease, the most significant challenge to public health for decades. Despite the successful development of vaccines and promising ther
Externí odkaz:
https://doaj.org/article/352d452bc7af4f5580c1a3a599ab8094
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