Predicting Lipid Eutectics Using Coarse-Grained Molecular Dynamics

Cordina, Robert J.; Smith, Beccy; Tuttle, Tell

doi:10.1021/acs.jpcb.3c06297

Cited by 2 publications

(2 citation statements)

References 33 publications

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“…The most recent paper by this group has extended this methodology further to binary systems of sn ‐POSt, sn ‐POP, and sn ‐StOSt (Cordina et al., 2023c). Using similar methodology as in their previous paper to determine the melting point of a single TAG‐type crystal (Cordina et al., 2023a), the COGITO forcefield was tested to determine whether it could be used to determine the nonlinear behavior of such binary systems.…”

Section: Molecular Dynamics Simulations Applied To Tagsmentioning

confidence: 99%

“…Using similar methodology as in their previous paper to determine the melting point of a single TAG‐type crystal (Cordina et al., 2023a), the COGITO forcefield was tested to determine whether it could be used to determine the nonlinear behavior of such binary systems. The authors showed that, although the simulated melting points of the binary mixtures at various ratios were generally found to be lower than those determined empirically, the overall nonlinearity of the systems was reproduced well, such as the eutectic point of sn ‐POP/ sn ‐POSt at a 50:50 ratio and sn ‐POP/ sn ‐StOSt at a 80:20 ratio (Cordina et al., 2023c).…”

Section: Molecular Dynamics Simulations Applied To Tagsmentioning

confidence: 99%

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Mathematical and computational modeling of fats and triacylglycerides

Cordina,

Smith,

Tuttle

2024

Comp Rev Food Sci Food Safe

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Fats and oils are found in many food products; however, their macroscopic properties are difficult to predict, especially when blending different fats or oils together. With difficulties in sourcing specific fats or oils, whether due to availability or pricing, food companies may be required to find alternative sources for these ingredients, with possible differences in ingredient performance. Mathematical and computational modeling of these ingredients can provide a quick way to predict their properties, avoiding costly trials or manufacturing problems, while, most importantly, keeping the consumers happy. This review covers a range of mathematical models for triacylglycerides (TAGs) and fats, namely, models for the prediction of melting point, solid fat content, and crystallization temperature and composition. There are a number of models that have been designed for both TAGs and fats and which have been shown to agree very well with empirical measurements, using both kinetic and thermodynamic approaches, with models for TAGs being used to, in turn, predict fat properties. The last section describes computational models to simulate the behavior of TAGs using molecular dynamics (MD). Simulation of TAGs using MD, however, is still at an early stage, although the most recent papers on this topic are bringing this area up to speed.

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Section: Molecular Dynamics Simulations Applied To Tagsmentioning

confidence: 99%

Section: Molecular Dynamics Simulations Applied To Tagsmentioning

confidence: 99%

Mathematical and computational modeling of fats and triacylglycerides

Cordina,

Smith,

Tuttle

2024

Comp Rev Food Sci Food Safe

Self Cite

View full text Add to dashboard Cite

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A minimalist model lipid system mimicking the biophysical properties ofEscherichia coli’smembrane

Tormena,

Pilizota,

Voitchovsky

2024

Preprint

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Biological membrane are highly complex systems that are of fundamental importance to the development and survival of organisms. Native membranes typically comprise different types of lipids, biomolecules and proteins assembled around a lipid bilayer structure. This complexity can render investigations challenging, with many studies relying on model membranes such as artificial vesicles and supported lipid bilayers (SLBs). The purpose of a model system is to capture the desired dominant features of the native context while remaining uniquely defined and simpler. Here, we search for a minimal lipid-only model system of the Escherichia coli inner membrane. We aim to retain the main lipidomic components in their native ratio while mimicking the membrane thermal and mechanical properties. We design a collection of candidate model systems reflecting the main aspects of the known native lipidomic composition and narrow down our selection based on the systems phase transition temperature. We further test our candidate model systems by independently measuring their elastic properties. We identify 3 ternary model systems able to form stable bilayers that closely mimic E. coli inner membrane lipid composition and mechanical properties. These model systems are made of commercially available synthetic 16:0-18:1 phosphatidylethanolamine (POPE), 16:0-18:1 phosphatidylglycerol (POPG), and 16:0-18:1 Cardiolipin (CL). We anticipate our results to be of interest for future studies making use of E. coli models, for example investigating membrane proteins function or macromolecule-membrane interactions.

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Predicting Lipid Eutectics Using Coarse-Grained Molecular Dynamics

Cited by 2 publications

References 33 publications

Mathematical and computational modeling of fats and triacylglycerides

Mathematical and computational modeling of fats and triacylglycerides

A minimalist model lipid system mimicking the biophysical properties ofEscherichia coli’smembrane

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