Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods

Gai, Lili; Vogel, Thomas; Maerzke, Katie A.; Iacovella, Christopher R.; Landau, D. P.; Cummings, Peter T.; McCabe, Clare

doi:10.1063/1.4816520

Cited by 23 publications

(19 citation statements)

References 46 publications

(66 reference statements)

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“…This observation displayed how environment factors may affect the dynamic organization of phospholipid molecules. Apart from the interactions between lipid and water (Tascini, Noro, Chen, Seddon, & Bresme, ), there are other investigations concerning lipids, such as lipid aggregating into vesicles and bunches (Marrink & Mark, ; Wassall et al., ) and phase transition in lipid systems (Gai et al., ; Marrink, Risselada, & Mark, ).…”

Section: Simulation As An Aid For Food Researchmentioning

confidence: 99%

“…Phase transition of lipids due to temperature is an area of great importance in foods due to their role in food quality and processing. It seems that the gel phase of amphiphilic lipids and the corresponding phase transition to a different phase could be observed using MD simulations (Gai et al., ). The DPPC/PA/water mixture transformed from a liquid phase to a gel phase at around 330 K and to an inverted hexagonal phase at about 390 K (Knecht et al., ; Figure ).…”

Section: Simulations To Evaluate the Dynamic Behaviors Of Componenmentioning

confidence: 99%

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Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Chen

Huang

Miao

et al. 2018

Comp Rev Food Sci Food Safe

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Molecular dynamics (MD) simulation is a useful technique to study the interaction between molecules and how they are affected by various processes and processing conditions. This review summarizes the application of MD simulations in food processing and safety, with an emphasis on the effects that emerging nonthermal technologies (for example, high hydrostatic pressure, pulsed electric field) have on the molecular and structural characteristics of foods and biomaterials. The advances and potential projection of MD simulations in the science and engineering aspects of food materials are discussed and focused on research work conducted to study the effects of emerging technologies on food components. It is expected by showing key case studies that it will stir novel developments as a valuable tool to study the effects of emerging food technologies on biomaterials. This review is useful to food researchers and the food industry, as well as researchers and practitioners working on flavor and nutraceutical encapsulations, dietary carbohydrate product developments, modified starches, protein engineering, and other novel food applications.

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Section: Simulation As An Aid For Food Researchmentioning

confidence: 99%

Section: Simulations To Evaluate the Dynamic Behaviors Of Componenmentioning

confidence: 99%

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Chen

Huang

Miao

et al. 2018

Comp Rev Food Sci Food Safe

View full text Add to dashboard Cite

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“…The sampling, originally developed for Hamiltonian models involving random walks in discrete configurational space, continues to be applied to various problems in statistical physics [46,47], polymer and protein studies [48,49,50] and is being developed for more robust applications for continuous systems [51,52,53,54,55,56,57] and self assembly [58]. The proposed algorithm was modified [59] to suit lattice models like the Lebwohl-Lasher interaction [60], allowing for continuous variation of molecular orientations.…”

Section: Hamiltonian Modelmentioning

confidence: 99%

Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies

et al. 2015

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Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are directed towards an appreciation of the role of the underlying molecular-level interactions to facilitate its spontaneous condensation into a nematic phase with biaxial symmetry. Continuing experimental challenges in realising such a system unambiguously, despite encouraging predictions from MFT for example, are requiring more versatile simulational methodologies capable of providing insights into possible hindering barriers within the system, typically gleaned through its free energy dependences on relevant observables as the system is driven through the transitions. The recent brief report from this group [B. Kamala Latha, et. al., Phys. Rev. E 89, 050501(R), 2014], summarising the outcome of detailed Monte Carlo simulations carried out employing entropic sampling technique, suggested a qualitative modification of the MFT phase diagram as the Hamiltonian is asymptotically driven towards the so-called partlyrepulsive regions. It was argued that the degree of the (cross) coupling between the uniaxial and biaxial tensor components of neighbouring molecules plays a crucial role in facilitating, or otherwise, a ready condensation of the biaxial phase, suggesting that this could be a plausible factor in explaining the experimental difficulties. In this paper, we elaborate this point further, providing additional evidences from curious variations of free-energy profiles with respect to the relevant orientational order parameters, at different temperatures bracketing the phase transitions. 1 arXiv:1509.03834v1 [cond-mat.soft]

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“…This has been successful in tackling various problems in statistical physics [43,44] as diverse as polymers and protein folding [45][46][47], self assembly [48] and is being continually updated for application to more complex systems [49][50][51][52][53][54][55]. The algorithm was suitably modified for application to systems with continuous degrees of freedom like liquid crystals [56], and this procedure is further augmented with frontier sampling technique [57,58] in order to simulate the bulk biaxial liquid crystal [24].…”

Section: Details Of Simulationmentioning

confidence: 99%

Complex free-energy landscapes in biaxial nematic liquid crystals and the role of repulsive interactions: A Wang-Landau study

2017

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General quadratic Hamiltonian models, describing interaction between crystal molecules (typically with D 2h symmetry) take into account couplings between their uniaxial and biaxial tensors.While the attractive contributions arising from interactions between similar tensors of the participating molecules provide for eventual condensation of the respective orders at suitably low temperatures, the role of cross-coupling between unlike tensors is not fully appreciated. Our recent study with an advanced Monte Carlo technique (entropic sampling) showed clearly the increasing relevance of this cross term in determining the phase diagram, contravening in some regions of model parameter space, the predictions of mean field theory and standard Monte Carlo simulation results. In this context, we investigated the phase diagrams and the nature of the phases therein, on two trajectories in the parameter space: one is a line in the interior region of biaxial stability believed to be representative of the real systems, and the second is the extensively investigated parabolic path resulting from the London dispersion approximation. In both the cases, we find the destabilizing effect of increased cross-coupling interactions, which invariably result in the formation of local biaxial organizations inhomogeneously distributed. This manifests as a small, but unmistakable, contribution of biaxial order in the uniaxial phase.The free energy profiles computed in the present study as a function of the two dominant order parameters indicate complex landscapes. On the one hand these profiles account for the unusual thermal behaviour of the biaxial order parameter under significant destabilizing influence from the cross terms. On the other, they also allude to the possibility that in real systems these complexities might be indeed inhibiting the formation of a low temperature biaxial order itself -perhaps reflecting the difficulties in their ready realization in the laboratory. 64.70.mf

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Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods

Cited by 23 publications

References 46 publications

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies

Complex free-energy landscapes in biaxial nematic liquid crystals and the role of repulsive interactions: A Wang-Landau study

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