Listar por materia "Molecular dynamics simulations"
Mostrando publicaciones 1-3 de 3
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Development of “on-demand” thermo-responsive hydrogels for anti-cancer drugs sustained release: rational design, in silico prediction and in vitro validation in colon cancer models
(2021)A rational design accurate based on the use of Statistical Design of the Experiments (DoE) and Molecular Dynamics Simulations Studies allows the prediction and the understanding of thermo-responsive hydrogels prepared ...
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Rational design of hydrogels for cationic antimicrobial peptide delivery: a molecular modeling approach
(2022)In light of the growing bacterial resistance to antibiotics and in the absence of the development of new antimicrobial agents, numerous antimicrobial delivery systems over the past decades have been developed with the aim ...
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Unveiling novel urease inhibitors for Helicobacter pylori: A multi-methodological approach from virtual screening and ADME to molecular dynamics simulations
(2024)Helicobacter pylori (Hp) infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key Hp virulence factor hydrolyzes urea, facilitating bacterial survival ...