A sampling problem in molecular dynamics simulations of macromolecules.
AUTOR(ES)
Clarage, J B
RESUMO
Correlations in low-frequency atomic displacements predicted by molecular dynamics simulations on the order of 1 ns are undersampled for the time scales currently accessible by the technique. This is shown with three different representations of the fluctuations in a macromolecule: the reciprocal space of crystallography using diffuse x-ray scattering data, real three-dimensional Cartesian space using covariance matrices of the atomic displacements, and the 3N-dimensional configuration space of the protein using dimensionally reduced projections to visualize the extent to which phase space is sampled.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=42151Documentos Relacionados
- Nucleocytoplasmic transport of macromolecules.
- Glass transition in DNA from molecular dynamics simulations.
- Ion motions in molecular dynamics simulations on DNA
- Electron tunneling process and the segment mobility of macromolecules.
- Effect of errors, redundancy, and solvent content in the molecular replacement procedure for the structure determination of biological macromolecules.
