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Proc Natl Acad Sci U S A. 1983 Jul;80(14):4315-9.

Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data.

Abstract

The structure and dynamics of the full unit cell of a protein (bovine pancreatic trypsin inhibitor) containing 4 protein molecules and 560 water molecules have been simulated by using the molecular dynamics method. The obtained structure, atom positional fluctuations, and structure factors are compared with x-ray values. A way of calculating the motional contributions to structure factors is proposed.

PMID:
6576339
PMCID:
PMC384028
[Indexed for MEDLINE]
Free PMC Article
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