title: Computational techniques for efficient conformational sampling of proteins.
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.
authors.affiliation: Baker Laboratory of Chemistry, Cornell University, Ithaca, NY 14853-1301, United States.
authors.forename: Adam
authors.initials: A
authors.lastname: Liwo
authors.forename: Cezary
authors.initials: C
authors.lastname: Czaplewski
authors.forename: Stanisław
authors.initials: S
authors.lastname: Ołdziej
authors.forename: Harold A
authors.initials: HA
authors.lastname: Scheraga
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D011506:Proteins