How can we derive hydration water dynamics with incoherent neutron scattering and molecular dynamics simulation?

Biophysics and Physicobiology ◽

10.2142/biophysico.16.0_213 ◽

2019 ◽

Vol 16 (0) ◽

pp. 213-219

Author(s):

Hiroshi Nakagawa ◽

Mikio Kataoka

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Water Dynamics ◽

Dynamics Simulation ◽

Hydration Water ◽

Incoherent Neutron Scattering ◽

Incoherent Neutron

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Polymer and Water Dynamics in Poly(vinyl alcohol)/Poly(methacrylate) Networks. A Molecular Dynamics Simulation and Incoherent Neutron Scattering Investigation

Polymers ◽

10.3390/polym3041805 ◽

2011 ◽

Vol 3 (4) ◽

pp. 1805-1832 ◽

Author(s):

Gaio Paradossi ◽

Ivana Finelli ◽

Francesca Natali ◽

Mark T. F. Telling ◽

Ester Chiessi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Vinyl Alcohol ◽

Water Dynamics ◽

Dynamics Simulation ◽

Poly Vinyl Alcohol ◽

Incoherent Neutron Scattering ◽

Incoherent Neutron

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Non-Gaussian behavior of elastic incoherent neutron scattering profiles of proteins studied by molecular dynamics simulation

Physical Review E ◽

10.1103/physreve.75.041912 ◽

2007 ◽

Vol 75 (4) ◽

Author(s):

Atsushi Tokuhisa ◽

Yasumasa Joti ◽

Hiroshi Nakagawa ◽

Akio Kitao ◽

Mikio Kataoka

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Dynamics Simulation ◽

Incoherent Neutron Scattering ◽

Non Gaussian ◽

Incoherent Neutron ◽

Elastic Incoherent Neutron Scattering

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Incoherent neutron scattering of copper azurin: a comparison with molecular dynamics simulation results

European Biophysics Journal ◽

10.1007/s002490050227 ◽

1999 ◽

Vol 28 (6) ◽

pp. 447-456 ◽

Author(s):

Alessandro Paciaroni ◽

Maria Elena Stroppolo ◽

Caterina Arcangeli ◽

Anna Rita Bizzarri ◽

Alessandro Desideri ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Dynamics Simulation ◽

Incoherent Neutron Scattering ◽

Simulation Results ◽

Incoherent Neutron

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Molecular dynamics simulation of inelastic neutron scattering spectra of Copper Azurin hydration water

10.1063/1.59459 ◽

1999 ◽

Author(s):

Alessandro Paciaroni ◽

Anna Rita Bizzarri ◽

Salvatore Cannistraro

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Dynamics Simulation ◽

Hydration Water ◽

Scattering Spectra

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Molecular dynamics simulation combined with small‐angle X‐ray/neutron scattering defining solution‐state protein structures

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000498 ◽

2020 ◽

Author(s):

Shang‐Wei Lin ◽

Kuan‐Hsuan Su ◽

Yi‐Qi Yeh ◽

U‐Ser Jeng ◽

Chun‐Ming Wu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Small Angle ◽

Protein Structures ◽

Dynamics Simulation ◽

X Ray ◽

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An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

Physica B Condensed Matter ◽

10.1016/j.physb.2018.02.043 ◽

2018 ◽

Vol 551 ◽

pp. 227-231 ◽

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Liquid Water ◽

Room Temperature ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies ◽

Water Solutions

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Molecular Dynamics Simulation Studies of Coupled Protein and Water Dynamics

Proteins ◽

10.1201/9781420087048-25 ◽

2009 ◽

pp. 381-406

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Water Dynamics ◽

Dynamics Simulation ◽

Simulation Studies

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Differences between calcium rich and depleted alpha-lactalbumin investigated by molecular dynamics simulations and incoherent neutron scattering

Physical Review E ◽

10.1103/physreve.101.032415 ◽

2020 ◽

Vol 101 (3) ◽

Author(s):

Dominik Zeller ◽

Pan Tan ◽

Liang Hong ◽

Daniele Di Bari ◽

Victoria Garcia Sakai ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Incoherent Neutron Scattering ◽

Dynamics Simulations ◽

Incoherent Neutron ◽

Alpha Lactalbumin

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Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.3407428 ◽

2010 ◽

Vol 132 (18) ◽

pp. 184512 ◽

Author(s):

S. Magazù ◽

F. Migliardo ◽

F. Affouard ◽

M. Descamps ◽

M. T. F. Telling

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Dynamics Simulation ◽

Vibrational Dynamics ◽

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Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01151a ◽

2016 ◽

Vol 18 (26) ◽

pp. 17294-17302 ◽

Author(s):

Alexander J. O'Malley ◽

Victoria García Sakai ◽

Ian P. Silverwood ◽

Nikolaos Dimitratos ◽

Stewart F. Parker ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Simulation Study ◽

Md Simulations ◽

Dynamics Simulation ◽

Quasielastic Neutron ◽

Quasielastic Neutron Scattering

The diffusion of methanol in zeolite HY is studied using tandem quasielastic neutron scattering (QENS) experiments and molecular dynamics (MD) simulations at 300–400 K.

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