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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
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- Arteca, GA (author)
- Uppsala universitet,Fysikalisk-kemiska institutionen
- Tapia, O (author)
- (creator_code:org_t)
- JOHN WILEY & SONS INC, 2000
- 2000
- English.
- In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - : JOHN WILEY & SONS INC. - 0020-7608. ; 80:4-5, s. 848-855
- Journal article (peer-reviewed)
Abstract
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- 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
Keyword
- molecular shape; protein folding; chain topology; relaxation dynamics; lysozyme; IN-VACUO; LYSOZYME; SHAPE; COMPACTNESS; SIMULATIONS; STABILITY; BACKBONES; PHYSICS; NUMBER; VOLUME
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- art (subject category)
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