Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling

2013 ◽  
Vol 139 (17) ◽  
pp. 175102 ◽  
Author(s):  
Zheng Yi ◽  
Benjamin Lindner ◽  
Jan-Hendrik Prinz ◽  
Frank Noé ◽  
Jeremy C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Conformational Dynamics ◽  
Dynamics Simulation ◽  
Markov Modeling

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.

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation

2011 ◽  
Vol 83 (6) ◽  
Author(s):  
Loukas Petridis ◽  
Sai Venkatesh Pingali ◽  
Volker Urban ◽  
William T. Heller ◽  
Hugh M. O’Neill ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Dynamics Simulation ◽  
Multiscale Structure ◽  
Self Similar
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