Effective conformational search methods for biological macromolecules

• Published in: Физика низких температур
• Date: 2007
• Main Author: Çelik, T.
• Format: Article
• Language: English
• Published: Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України 2007
• Subjects: International Conference "Statistical Physics 2006. Condensed Matter: Theory and Application"
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120928
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Effective conformational search methods for biological macromolecules / T. Çelik // Физика низких температур. — 2007. — Т. 33, № 9. — С. 1052–1054. — Бібліогр.: 9 назв. — англ.

The configuration space of many complex physical systems presents a rough energy landscape consisting
 of tremendous number of local minima separated by high energy barriers. One way to overcome these
 barriers is to perform the simulation in a generalized-ensemble where each state is weighted by a
 non-Boltzmann probability weight factor. Multicanonical Ensemble Approach overcomes this difficulty by
 performing a random walk in one-dimensional energy space. Our attempts to design hybrid generalized ensemble
 algorithms will be reported. The folding of a protein into its native structure involves one or more
 transitions between distinct phases. The representation of the energy landscape would be useful for the determination
 of the conformational transition temperatures. Such a study would lead to clear indications of
 the equilibrium conformations of proteins and provide a detailed picture of the folding pathway. The topographic
 structure of energy landscape of short peptides will be presented.