Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data.
AUTOR(ES)
van Gunsteren, W F
RESUMO
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.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=384028Documentos Relacionados
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