Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data - PubMed (original) (raw)

Comparative Study

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

W F van Gunsteren et al. Proc Natl Acad Sci U S A. 1983 Jul.

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.

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