✦ LIBER ✦

Microfolding: Conformational probability map for the alanine dipeptide in water from molecular dynamics simulations

✍ Scribed by Amil G. Anderson; Jan Hermans

Book ID: 105358420
Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 327 KB
Volume: 3
Category: Article
ISSN: 0887-3585
DOI: 10.1002/prot.340030408

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✦ Synopsis

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 (beta, alpha R, alpha L, C7ax) are given, and the free energy barriers between minima are outlined.

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