Influence of pressure on the low-frequency vibrational modes of lysozyme and water: A complementary inelastic neutron scattering and molecular dynamics simulation study

2012 ◽  
Vol 81 (2) ◽  
pp. 326-340 ◽  
Author(s):  
Adrien Lerbret ◽  
Alain Hédoux ◽  
Burkhard Annighöfer ◽  
Marie-Claire Bellissent-Funel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Simulation Study ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Inelastic Neutron ◽  
Dynamics Simulation ◽  
Vibrational Modes

Dynamics of water molecules in a templated aluminophosphate: molecular dynamics simulation of inelastic neutron scattering spectra

1998 ◽  
pp. 2653-2654 ◽  
Author(s):  
A. J. Ramirez-Cuesta ◽  
P. C. H. Mitchell ◽  
P. Mark Rodger ◽  
A. J. Ramirez-Cuesta ◽  
A. P. Wilkinson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Scattering Spectra

How Strongly Does Trehalose Interact with Lysozyme in the Solid State? Insights from Molecular Dynamics Simulation and Inelastic Neutron Scattering

2012 ◽  
Vol 116 (36) ◽  
pp. 11103-11116 ◽  
Author(s):  
Adrien Lerbret ◽  
Frédéric Affouard ◽  
Alain Hédoux ◽  
Stefanie Krenzlin ◽  
Jürgen Siepmann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dynamics Simulation

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

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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