Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data.
- 1 July 1983
- journal article
- research article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 80 (14), 4315-4319
- https://doi.org/10.1073/pnas.80.14.4315
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 were 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.This publication has 22 references indexed in Scilit:
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