Entropy calculations on the molten globule state of a protein: Side-chain entropies of alpha-lactalbumin

Schafer, H., Smith, L. J., Mark, A. E. and van Gunsteren, W. F. (2002) Entropy calculations on the molten globule state of a protein: Side-chain entropies of alpha-lactalbumin. Proteins-structure Function And Genetics, 46 2: 215-224. doi:10.1002/prot.1166


Author Schafer, H.
Smith, L. J.
Mark, A. E.
van Gunsteren, W. F.
Title Entropy calculations on the molten globule state of a protein: Side-chain entropies of alpha-lactalbumin
Journal name Proteins-structure Function And Genetics   Check publisher's open access policy
ISSN 0887-3585
Publication date 2002-01-01
Sub-type Article (original research)
DOI 10.1002/prot.1166
Volume 46
Issue 2
Start page 215
End page 224
Total pages 10
Place of publication New York
Publisher Wiley-liss
Language eng
Abstract We present entropy estimates based on molecular dynamics simulations of models of the molten globule state of the protein a-lactalbumin at low pH. The entropy calculations use the covariance matrix of atom-positional fluctuations and yield the complete configurational entropy. The configurational entropy of the entire protein and of each of its side chains is calculated. Exposed side chains show a larger entropy compared to buried side chains. A comparison to data from rotamer counting is made and significant differences are found. Proteins 2002;46:215-224. (C) 2001 Wiley-Liss, Inc.
Keyword Biochemistry & Molecular Biology
Biophysics
Molecular-dynamics Simulations
Conformational Entropy
Configurational Entropy
Absolute
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 02:07:41 EST