An <i>in silico</i> osmotic pressure approach allows characterization of pressure–area isotherms of lipid monolayers at low molecular areas

Prabhu, Janak; Singh, Akhil Pratap

doi:10.1039/d2sm01419j

Soft Matter

2023

DOI: 10.1039/d2sm01419j

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An in silico osmotic pressure approach allows characterization of pressure–area isotherms of lipid monolayers at low molecular areas

Janak Prabhu

Akhil Pratap Singh

Abstract: Surface pressure-area isotherms of lipid monolayers at the air-water interface provide essential information about the structure and mechanical behaviour of lipid membranes. These curves can be readily obtained through Langmuir...

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Cited by 2 publications

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Computational methods in glaucoma research: Current status and future outlook

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Martin,

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Computational methods in glaucoma research: Current status and future outlook

Kim,

Martin,

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et al. 2023

Molecular Aspects of Medicine

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A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions

Prabhu,

Frigerio,

Petretto

et al. 2024

J. Chem. Theory Comput.

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Aqueous ionic solutions are pivotal in various scientific domains due to their natural prevalence and vital roles in biological and chemical processes. Molecular dynamics has emerged as an effective methodology for studying the dynamic behavior of these systems. While all-atomistic models have made significant strides in accurately representing and simulating these ions, the challenge persists in achieving precise models for coarse-grained (CG) simulations. Our study introduces two optimized models for sodium and chloride ions within the nonpolarizable surface property fitting coarse-grained force field (SPICA-FF) framework. The two models represent solvated ions, such as the original FF model, and unsolvated or bare ions. The nonbonded Lennard-Jones interactions were reparameterized to faithfully reproduce bulk properties, including density and surface tension, in sodium chloride solutions at varying concentrations. Notably, these optimized models replicate experimental surface tensions at high ionic strengths, a property not well-captured by the ions of the original model in the SPICA-FF. The optimized unsolvated model also proved successful in reproducing experimental osmotic pressure. Additionally, the newly reparameterized ion models capture hydrophobic interactions within sodium chloride solutions and show qualitative agreement when modeling structural changes in phospholipid bilayers, aligning with experimental observations. For aqueous solutions, these optimized models promise a more precise representation of the ion behavior.

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An in silico osmotic pressure approach allows characterization of pressure–area isotherms of lipid monolayers at low molecular areas

Abstract: Surface pressure-area isotherms of lipid monolayers at the air-water interface provide essential information about the structure and mechanical behaviour of lipid membranes. These curves can be readily obtained through Langmuir...

Cited by 2 publications

References 59 publications

Computational methods in glaucoma research: Current status and future outlook

Computational methods in glaucoma research: Current status and future outlook

A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions

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