Ontology highlight
ABSTRACT:
SUBMITTER: Makarov VA
PROVIDER: S-EPMC1301175 | biostudies-other | 2000 Dec
REPOSITORIES: biostudies-other
Makarov V A VA Andrews B K BK Smith P E PE Pettitt B M BM
Biophysical journal 20001201 6
Hydration sites are high-density regions in the three-dimensional time-averaged solvent structure in molecular dynamics simulations and diffraction experiments. In a simulation of sperm whale myoglobin, we found 294 such high-density regions. Their positions appear to agree reasonably well with the distributions of waters of hydration found in 38 x-ray and 1 neutron high-resolution structures of this protein. The hydration sites are characterized by an average occupancy and a combination of resi ...[more]