Perspectives in biological physics: The nDDB project for a neutron Dynamics Data Bank for biological macromolecules

摘要: Neutron spectroscopy provides experimental data on time-dependent trajectories, which can be directly compared to molecular dynamics simulations. Its importance in helping us understand biological macromolecules at a level is demonstrated by the results of literature survey over last two three decades. Around 300 articles refereed journals relate neutron scattering studies macromolecular dynamics, and are presented here. The scope publications ranges from general physics protein solvent biologically relevant dynamics-function relationships live cells. As result we currently setting up Dynamics Data Bank (nDDB) with aim make systems widely available. This will benefit, particular, MD simulation community validate improve their force fields. database expose give easy access body scientific community. populated as much existing possible. In future it value, part bigger whole, high throughput data, well more detailed studies. A range volume interest determining how quantitatively simulations reproduce trends across what extent such may depend sample preparation reduction analysis methods. this context, strongly encourage researchers field deposit nDDB.