Coarse grained simulation reveals antifreeze properties of hyperactive antifreeze protein from Antarctic bacterium Colwellia sp.

Nguyen, Hung Van; Van, Thanh Dac; Le, Ly

doi:10.1016/j.cplett.2015.08.042

Cited by 5 publications

(2 citation statements)

References 37 publications

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“…For the complex simulated at 278 K, almost a half of sbAFP was located in CHX region and the remaining part is located in water region, here, the hydrophobic and hydrophilic interactions could be equally contributed, which corresponded to the ice-liquid hybrid status that Hung Nguyen et al . previously reported32829. For the complex simulated at 283 K and 303 K, sbAFP was covered by bulk water and only a small part at ice-binding site of sbAFP was in contact with CHX region.…”

Section: Resultsmentioning

confidence: 67%

“…Moreover, previous studies also showed that ice growth is kinetically inhibited by AFPs covering the water accessible surfaces of ice252627. AFPs are particularly sensitive to cooling condition as their molecular adaptation to ice crystal is induced through the gradual formation of ice cascade surrounding AFP which can also be interpreted as AFPs can be inactivated if subfreezing temperature suddenly drops28293031.…”

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confidence: 99%

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Investigation of changes in structure and thermodynamic of spruce budworm antifreeze protein under subfreezing temperature

Nguyen

2017

Sci Rep

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The aim of this theoretical work is to investigate of the changes in structure and thermodynamics of spruce budworm antifreeze protein (sbAFP) at low temperatures by using molecular dynamics simulation. The aqueous solution will form ice crystal network under the vaguely hexagonal shape at low temperature and fully represented the characteristics of hydrophobic interaction. Like ice crystal network, the cyclohexane region (including cyclohexane molecules) have enough of the characteristics of hydrophobic interaction. Therefore, in this research the cyclohexane region will be used as a representation of ice crystal network to investigate the interactions of sbAFP and ice crystal network at low temperature. The activity of sbAFP in subfreezing environment, therefore, can be clearly observed via the changes of the hydrophobic (cyclohexane region) and hydrophilic (water region) interactions. The obtained results from total energies, hydrogen bond lifetime correlation C(t), radial distribution function, mean square deviation and snapshots of sbAFP complexes indicated that sbAFP has some special changes in structure and interaction with water and cyclohexane regions at 278 K, as being transition temperature point of water molecules in sbAFP complex at low temperatures, which is more structured and support the experimental observation that the sbAFP complex becomes more rigid as the temperature is lowered.

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Section: Resultsmentioning

confidence: 67%

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confidence: 99%

Investigation of changes in structure and thermodynamic of spruce budworm antifreeze protein under subfreezing temperature

Nguyen

2017

Sci Rep

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Exploring the Effects of Subfreezing Temperature and Salt Concentration on Ice Growth Inhibition of Antarctic Gram-Negative Bacterium Marinomonas Primoryensis Using Coarse-Grained Simulation

Nguyen

Van

Tran

et al. 2016

Appl Biochem Biotechnol

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The aim of this work is to study the freezing process of water molecules surrounding Antarctic Gram-negative bacterium Marinomonas primoryensis antifreeze protein (MpAFP) and the MpAFP interactions to the surface of ice crystals under various marine environments (at different NaCl concentrations of 0.3, 0.6, and 0.8 mol/l). Our result indicates that activating temperature region of MpAFPs reduced as NaCl concentration increased. Specifically, MpAFP was activated and functioned at 0.6 mol/l with temperatures equal or larger 278 K, and at 0.8 mol/l with temperatures equal or larger 270 K. Additionally, MpAFP was inhibited by ice crystal network from 268 to 274 K and solid-liquid hybrid from 276 to 282 K at 0.3 mol/l concentration. Our results shed lights on structural dynamics of MpAFP among different marine environments.

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Exploration of haloarchaea for their potential applications in food industry

Desai

Patel

Markande

et al. 2020

Int. J. Environ. Sci. Technol.

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Coarse grained simulation reveals antifreeze properties of hyperactive antifreeze protein from Antarctic bacterium Colwellia sp.

Cited by 5 publications

References 37 publications

Investigation of changes in structure and thermodynamic of spruce budworm antifreeze protein under subfreezing temperature

Investigation of changes in structure and thermodynamic of spruce budworm antifreeze protein under subfreezing temperature

Exploring the Effects of Subfreezing Temperature and Salt Concentration on Ice Growth Inhibition of Antarctic Gram-Negative Bacterium Marinomonas Primoryensis Using Coarse-Grained Simulation

Exploration of haloarchaea for their potential applications in food industry

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