The low-temperature dynamic crossover phenomenon in protein hydration water: Simulations vs experiments

Marco Lagi; Xiangqiang Chu; Chansoo Kim; Francesco Mallamace; Piero Baglioni; Sow-Hsin Chen

doi:10.1021/jp710714j

The low-temperature dynamic crossover phenomenon in protein hydration water: Simulations vs experiments

Marco Lagi
, Xiangqiang Chu
, Chansoo Kim
, Francesco Mallamace
, Piero Baglioni
, Sow-Hsin Chen

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

87 Citations (Scopus)

Abstract

A super-Arrhenius-to-Arrhenius dynamic crossover phenomenon has been observed in the translational α-relaxation time and in the inverse of the self-diffusion constant both experimentally and by simulations for lysozyme hydration water in the temperature range of T_L = 223 ± 2 K. MD simulations are based on a realistic hydrated powder model, which uses the TIP4P-Ew rigid molecular model for the hydration water. The convergence of neutron scattering, nuclear magnetic resonance and molecular dynamics simulations supports the interpretation that this crossover is a result of the gradual evolution of the structure of hydration water from a high-density liquid to a low-density liquid form upon crossing of the Widom line above the possible liquid-liquid critical point of water. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	1571-1575
Journal	The Journal of Physical Chemistry B
Volume	112
Issue number	6
DOIs	https://doi.org/10.1021/jp710714j
Publication status	Published - 14 Feb 2008
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "The low-temperature dynamic crossover phenomenon in protein hydration water: Simulations vs experiments",

abstract = "A super-Arrhenius-to-Arrhenius dynamic crossover phenomenon has been observed in the translational α-relaxation time and in the inverse of the self-diffusion constant both experimentally and by simulations for lysozyme hydration water in the temperature range of TL = 223 ± 2 K. MD simulations are based on a realistic hydrated powder model, which uses the TIP4P-Ew rigid molecular model for the hydration water. The convergence of neutron scattering, nuclear magnetic resonance and molecular dynamics simulations supports the interpretation that this crossover is a result of the gradual evolution of the structure of hydration water from a high-density liquid to a low-density liquid form upon crossing of the Widom line above the possible liquid-liquid critical point of water. {\textcopyright} 2008 American Chemical Society.",

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T2 - Simulations vs experiments

AU - Lagi, Marco

AU - Chu, Xiangqiang

AU - Kim, Chansoo

AU - Mallamace, Francesco

AU - Baglioni, Piero

AU - Chen, Sow-Hsin

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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N2 - A super-Arrhenius-to-Arrhenius dynamic crossover phenomenon has been observed in the translational α-relaxation time and in the inverse of the self-diffusion constant both experimentally and by simulations for lysozyme hydration water in the temperature range of TL = 223 ± 2 K. MD simulations are based on a realistic hydrated powder model, which uses the TIP4P-Ew rigid molecular model for the hydration water. The convergence of neutron scattering, nuclear magnetic resonance and molecular dynamics simulations supports the interpretation that this crossover is a result of the gradual evolution of the structure of hydration water from a high-density liquid to a low-density liquid form upon crossing of the Widom line above the possible liquid-liquid critical point of water. © 2008 American Chemical Society.

AB - A super-Arrhenius-to-Arrhenius dynamic crossover phenomenon has been observed in the translational α-relaxation time and in the inverse of the self-diffusion constant both experimentally and by simulations for lysozyme hydration water in the temperature range of TL = 223 ± 2 K. MD simulations are based on a realistic hydrated powder model, which uses the TIP4P-Ew rigid molecular model for the hydration water. The convergence of neutron scattering, nuclear magnetic resonance and molecular dynamics simulations supports the interpretation that this crossover is a result of the gradual evolution of the structure of hydration water from a high-density liquid to a low-density liquid form upon crossing of the Widom line above the possible liquid-liquid critical point of water. © 2008 American Chemical Society.

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DO - 10.1021/jp710714j

M3 - RGC 21 - Publication in refereed journal

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EP - 1575

JO - The Journal of Physical Chemistry B

JF - The Journal of Physical Chemistry B

IS - 6

ER -

The low-temperature dynamic crossover phenomenon in protein hydration water: Simulations vs experiments

Abstract

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