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Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long-time molecular dynamics simulations
ETH Hönggerberg, Zürich, Switzerland.ORCID iD: 0000-0002-3049-967X
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1995 (English)In: Proteins: Structure, Function, and Genetics, ISSN 0887-3585, E-ISSN 1097-0134, Vol. 23, no 1, 49-62 p.Article in journal (Refereed) PublishedText
Abstract [en]

Structural and dynamic properties of bovine pancreatic trypsin inhibitor (BPTI) in aqueous solution are investigated using two molecular dynamics (MD) simulations: one of 1.4 ns length and one of 0.8 ns length in which atom-atom distance bounds derived from NMR spectroscopy are included in the potential energy function to make the trajectory satisfy these experimental data more closely. The simulated properties of BPTI are compared with crystal and solution structures of BPTI, and found to be in agreement with the available experimental data. The best agreement with experiment was obtained when atom-atom distance restraints were applied in a time-averaged manner in the simulation. The polypeptide segments found to be most flexible in the MD simulations coincide closely with those showing differences between the crystal and solution structures of BPTI.

Place, publisher, year, edition, pages
1995. Vol. 23, no 1, 49-62 p.
Keyword [en]
Animals, Aprotinin/ chemistry, Cattle, Computer Simulation, Crystallography, Magnetic Resonance Spectroscopy, Models, Molecular, Protein Conformation, Solutions, Water, X-Ray
National Category
Structural Biology
Identifiers
URN: urn:nbn:se:sh:diva-29002DOI: 10.1002/prot.340230107ISI: A1995RV96800006PubMedID: 8539250ScopusID: 2-s2.0-0029091444OAI: oai:DiVA.org:sh-29002DiVA: diva2:892198
Note

From Duplicate 2 ( Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long-time molecular dynamics simulations - Brunne, R M; Berndt, K D; Guntert, P; Wuthrich, K; van Gunsteren, W F ) And Duplicate 3 ( Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long-time molecular dynamics simulations. - Brunne, R; Berndt, K; Güntert, P; Wüthrich, K; van Gunsteren, W )

Available from: 2016-01-08 Created: 2016-01-07 Last updated: 2016-01-11Bibliographically approved

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Berndt, Kurt D
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