Microfolding: Conformational probability map for the alanine dipeptide in water from molecular dynamics simulations
- 1 January 1988
- journal article
- research article
- Published by Wiley in Proteins-Structure Function and Bioinformatics
- Vol. 3 (4), 262-265
- https://doi.org/10.1002/prot.340030408
Abstract
A direct attack on the protein-folding problem has been initiated with the free energy perturbation methods of molecular dynamics. The complete conformational probability map for the alanine dipeptide is presented. This work uses the SPC model for the explicit hydration of the dipeptide. Free energy differences for the four observed minima (β, αR, αL, C) are given, and the free energy barriers between minima are outlined.Keywords
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