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431 Rotamer libraries in the 21st century Roland L Dunbrack Jr Rotamer libraries are widely used in protein structure grounds, as in the division of rotation about sp3–sp3 prediction, protein design and structure refinement. As the bonds into three 120° bins centered on each staggered size of the structure database has increased rapidly in recent conformation (60°, 180°, –60°). years, it has become possible to derive well-refined rotamer libraries using strict criteria for data inclusion and to study the A rotamer is usually thought to be a local minimum on a dependence of rotamer populations and dihedral angles on potential energy map or an average conformation over local structural features. some region of dihedral angle space. However, broad distributions of sidechain dihedral angles (such as amides) Addresses may be represented by several rotamers, which may not Institute for Cancer Research, Fox Chase Cancer Center, 7701 all be local energy minima or population maxima or means. Burholme Avenue, Philadelphia, Pennsylvania 19111, USA; Nonrotameric is sometimes used to describe sidechains e-mail: RL_Dunbrack@ that have dihedral angles far from average values or far Current Opinion in Structural Biology 2002, 12:431–440 from a local energy minimum on a potential energy surface. 0959-440X/02/$ — see front matter © 2002 Elsevier Science Ltd. All rights reserved. Rotamer libraries can be backbone-in