Protein Folding Properties from Molecular Dynamics Simulations
2007 (English)In: Applied Parallel Computing: State of the Art in Scientific Computing / [ed] Kagstrom B; Elmroth E; Dongarra J; Wasniewski J, 2007, 109-115 p.Conference paper (Refereed)
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.
Place, publisher, year, edition, pages
2007. 109-115 p.
, Lecture Notes in Computer Science, ISSN 0302-9743 ; 4699
Computer and Information Science Biological Sciences
IdentifiersURN: urn:nbn:se:uu:diva-16718ISI: 000250904900013ISBN: 978-3-540-75754-2OAI: oai:DiVA.org:uu-16718DiVA: diva2:44489
8th International Workshop on Applied Parallel Computing (PARA 2006) Umea, SWEDEN, JUN 18-21, 2006