Ontology highlight
ABSTRACT:
SUBMITTER: Virtanen JJ
PROVIDER: S-EPMC3192974 | biostudies-literature | 2011 Oct
REPOSITORIES: biostudies-literature
Virtanen Jouko Juhani JJ Makowski Lee L Sosnick Tobin R TR Freed Karl F KF
Biophysical journal 20111001 8
Small-/wide-angle x-ray scattering (SWAXS) experiments can aid in determining the structures of proteins and protein complexes, but success requires accurate computational treatment of solvation. We compare two methods by which to calculate SWAXS patterns. The first approach uses all-atom explicit-solvent molecular dynamics (MD) simulations. The second, far less computationally expensive method involves prediction of the hydration density around a protein using our new HyPred solvation model, wh ...[more]