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Conformational distribution of heptaalanine: Analysis using a new Monte Carlo chain growth method
Author(s) -
Velikson B.,
Garel T.,
Niel J. C.,
Orland H.,
Smith J.C.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540131006
Subject(s) - monte carlo method , statistical physics , dynamic monte carlo method , markov chain monte carlo , computer science , mathematics , physics , statistics
Abstract A distribution of conformations of heptaalanine is obtained using a new Monte Carlo (MC) method that grows the chain atom by atom. Resulting configurations are energy minimized and a detailed analysis is performed of the minimum‐energy conformers using a method of classification that partitions ϕψ space. The MC‐generated configurations are compared with those generated from high‐temperature molecular dynamics (MD) simulations. It is found that the new method generates a wide distribution of low‐energy conformers at least 10 times more quickly than the MD. An analysis of the generated energy minima demonstrates that they can be divided into clusters in the space defined by the five pairs of ϕ—ψ angles of the inner residues. The space occupied by the minima populating each cluster is restricted. © 1992 by John Wiley & Sons, Inc.