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- W2000993693 abstract "Antimicrobial lipopeptides (AMLPs) are a series of acylated cationic peptides with broad-spectrum antimicrobial activity and low hemolytic activity. We used microsecond-scale coarse-grained molecular dynamics simulations with the MARTINI force field to understand AMLPs' modes of action. Rigorous free energy calculations have been performed to probe the mechanism for their selectivity for different membranes. Although these studies provided useful insights, artifacts arising from the coarse representation of electrostatics in MARTINI force field complicated further interpretation of the simulations. To address this deficiency, we are developing a new coarse-grained force field for AMLPs and lipids based on elliptical Gay-Berne van der Waals potential and electric multipoles. This force field will retain much of the computational efficiency of current coarse-grained models while the detailed representation of electrostatics and molecular shape in this force field will provide more realistic descriptions of molecular interactions among AMLPs and membrane lipids." @default.
- W2000993693 created "2016-06-24" @default.
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- W2000993693 date "2014-01-01" @default.
- W2000993693 modified "2023-09-29" @default.
- W2000993693 title "Investigation of the Mechanism of Antimicrobial Lipopeptides using Coarse-Grained Molecular Dynamics Simulations" @default.
- W2000993693 doi "https://doi.org/10.1016/j.bpj.2013.11.565" @default.
- W2000993693 hasPublicationYear "2014" @default.
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