Computer Simulation of the Dynamics of Hydrated Protein Crystals and Its Comparison with X-ray Data

Overview

Journal Proc Natl Acad Sci U S A

Specialty Science

Date 1983 Jul 1

PMID 6576339

Citations 39

Authors

W F van Gunsteren

H J Berendsen

J Hermans

W G Hol

J P Postma

Affiliations

Soon will be listed here.

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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