Structure and Dynamics of Biological Systems: Integration of Neutron Scattering with Computer Simulation

  • Jeremy C. SmithEmail author
  • Marimuthu Krishnan
  • Loukas Petridis
  • Nikolai Smolin
Part of the Neutron Scattering Applications and Techniques book series (NEUSCATT)


The combination of molecular dynamics simulation and neutron scattering techniques has emerged as a highly synergistic approach to elucidate the atomistic details of the structure, dynamics, and functions of biological systems. Simulation models can be tested by calculating neutron scattering structure factors and comparing the results directly with experiments. If the scattering profiles agree, the simulations can be used to provide a detailed decomposition and interpretation of the experiments, and if not, the models can be rationally adjusted. Comparison with neutron experiment can be made at the level of the scattering functions or, less directly, of structural and dynamical quantities derived from them. Here, we examine the combination of simulation and experiment in the interpretation of SANS and inelastic scattering experiments on the structure and dynamics of proteins and other biopolymers.


Molecular Dynamic Simulation Neutron Scattering Dynamical Transition Molecular Dynamic Trajectory Hydration Level 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This research is funded in part by the Genomics:GTL Program, Office of Biological and Environmental Research, U.S. Department of Energy, under the BioEnergy Science Center. The BioEnergy Science Center is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The research is also funded in part by FWP ERKP704 “Dynamic Visualization of Lignocellulose Degradation by Integration of Neutron Scattering Imaging and Computer Simulation” funded by the DOE office of Bioscience and Environmental Research. Finally, JCS acknowledges funds from the DOE ORNL Laboratory Directed Research and Development funds (grant no: Systems Biology L00044).


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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Jeremy C. Smith
    • 1
    Email author
  • Marimuthu Krishnan
    • 1
  • Loukas Petridis
    • 1
  • Nikolai Smolin
    • 1
  1. 1.Oak Ridge National LaboratoryOak RidgeUSA

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