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Relative measure of geometrical entanglement to study folding-unfolding transitions. Application to analysis of molecular dynamics trajectories of proteins in vacuo
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
2000 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 80, no 4-5, 848-855 p.Article in journal (Refereed) Published
Abstract [en]

In this work, we characterize and compare folding features in protein conformations. A three-dimensional fold is quantified by a geometrical measure of chain entanglement derived from the probability distribution of projected bond-bond crossings (or "over

Place, publisher, year, edition, pages
JOHN WILEY & SONS INC , 2000. Vol. 80, no 4-5, 848-855 p.
Keyword [en]
molecular shape; protein folding; chain topology; relaxation dynamics; lysozyme; IN-VACUO; LYSOZYME; SHAPE; COMPACTNESS; SIMULATIONS; STABILITY; BACKBONES; PHYSICS; NUMBER; VOLUME
Identifiers
URN: urn:nbn:se:uu:diva-36898OAI: oai:DiVA.org:uu-36898DiVA: diva2:64797
Note
Addresses: Arteca GA, Laurentian Univ, Dept Chim & Biochim, Sudbury, ON P3E 2C6, Canada. Laurentian Univ, Dept Chim & Biochim, Sudbury, ON P3E 2C6, Canada. Univ Uppsala, Dept Phys Chem, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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