Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1979752 | Current Opinion in Structural Biology | 2008 | 6 Pages |
Abstract
In this review, we summarize the computational methods for sampling the conformational space of biomacromolecules. We discuss the methods applicable to find only lowest energy conformations (global minimization of the potential-energy function) and to generate canonical ensembles (canonical Monte Carlo method and canonical molecular dynamics method and their extensions). Special attention is devoted to the use of coarse-grained models that enable simulations to be enhanced by several orders of magnitude.
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Authors
Adam Liwo, Cezary Czaplewski, Stanisław Ołdziej, Harold A Scheraga,