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PMID: 6576339 Published · ppublish English Comparative Study Journal Article Research Support, Non-U.S. Gov't

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

Proceedings of the National Academy of Sciences of the United States of America ·Vol. 80 ·No. 14 ·1983-07-00 ·Pages 4315-9

van Gunsteren WF, Berendsen HJ, Hermans J, Hol WG, Postma JP

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.

MeSH Terms
Animals Cattle Computers Hydrogen Bonding Protein Conformation Temperature Trypsin Inhibitor, Kazal Pancreatic Trypsin Inhibitors Water X-Ray Diffraction
Chemicals
Trypsin Inhibitors Water Trypsin Inhibitor, Kazal Pancreatic
Authors & Affiliations
5 authors, click to expand affiliations / ORCID
van Gunsteren W F
Berendsen H J
Hermans J
Hol W G
Postma J P
References (19)
19 references, click to expand
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Article Info
Journal
Proceedings of the National Academy of Sciences of the United States of America
Abbr.
Proc Natl Acad Sci U S A
ISSN
0027-8424
DOI
10.1073/pnas.80.14.4315
Published
1983-07-00
Pages
4315-9
Language
English
Region
United States
NLM ID
7505876
PMCID
PMC384028
Subset
IM
External Links
PubMed source DOI: 10.1073/pnas.80.14.4315 PMC Full Text View journal details
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