PMID: 8603060Oct 1, 1995Paper

Simulating the folding of small proteins by use of the local minimum energy and the free solvation energy yields native-like structures

Journal of Molecular Graphics
Robert Brasseur

Abstract

Assuming that the protein primary sequence contains all information required to fold a protein into its native tertiary structure, we propose a new computational approach to protein folding by distributing the total energy of the macromolecular system along the torsional axes. We further derive a new semiempirical equation to calculate the total energy of a macromolecular system including its free energy of solvation. The energy of solvation makes an important contribution to the stability of biological structures. The segregation of hydrophilic and hydrophobic domains is essential for the formation of micelles, lipid bilayers, and biological membranes, and it is also important for protein folding. The free energy of solvation consists of two components: one derived from interactions between the atoms of the protein, and the second resulting from interactions between the protein and the solvent. The latter component is expressed as a function of the fractional area of protein atoms accessible to the solvent. The protein-folding procedure described in this article consists of two successive steps: a theoretical transition from an ideal alpha helix to an ideal beta sheet is first imposed on the protein conformation, in order to c...Continue Reading

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Citations

Apr 1, 1997·Current Opinion in Structural Biology·S VajdaJ Novotny
Jan 8, 1999·Journal of Molecular Graphics & Modelling·X GalletA Thomas-Soumarmon
Nov 9, 2005·Biophysical Journal·L LinsR Brasseur
Nov 30, 2005·Biochimica Et Biophysica Acta·Marc DecaffmeyerRobert Brasseur
Aug 22, 2007·Molecular Membrane Biology·L LinsR Brasseur
Aug 3, 2011·The Review of Scientific Instruments·Ove HavnesGregor E Morfill
Jul 22, 1998·Journal of Computational Biology : a Journal of Computational Molecular Cell Biology·N BenhabilèsR Brasseur
Oct 5, 2006·Proteins·Annick ThomasRobert Brasseur
Aug 14, 1999·Biochimica Et Biophysica Acta·L LinsR Brasseur
Dec 18, 2007·Biochemistry·Sundaram A VishwanathanRichard M Epand
Mar 2, 2010·Biochimica Et Biophysica Acta·Annick ThomasRobert Brasseur

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