Protein Folding Properties from Molecular Dynamics Simulations

• Protein folding simulations have contributed significantly to our understanding of the problem, since it is difficult to study individual molecules during the folding process. We have recently performed folding simulations of Chignolin, a decapeptide (Seibert et al., J. Mol. Biol. 354 (2006) p. 173) and introduced a new algorithm for deriving kinetics information as well as thermodynamics from the trajectories (Van der Spoel & Seibert, Phys. Rev. Lett. 96 (2006), p. 238102). Here we investigate the algorithm further and show that the folding reaction for Chignolin is a two-state folding reaction, in accord with experimental data.

Ämnesord

NATURVETENSKAP  -- Data- och informationsvetenskap (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences (hsv//eng)

NATURVETENSKAP  -- Biologi (hsv//swe)

NATURAL SCIENCES  -- Biological Sciences (hsv//eng)

Nyckelord

Informatics, computer and systems science

Informatik, data- och systemvetenskap

Biology

Biologi

Publikations- och innehållstyp

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