@article{2b3dad3156da40a78d7224536d351cbc,
title = "Comparing theoretical and experimental backbone-dependent sidechain conformational preferences for linear, branched, aromatic and polar residues",
abstract = "An Ecepp-3 conformational study based on a φ-ψ grid search with sidechain minimization was carried out on the N-acetyl N′-methyl amides of four representative amino acids: Met, Phe, Ile, and Ser, and the distribution of χ1 backbone-dependent rotamer preferences was compared with the similar distribution obtained from the backbone-dependent rotamer library for proteins developed by Dunbrack and Karplus (J. Mol. Biol. 230 (1993) 543). The experimental distribution is best reproduced theoretically in the case of the linear sidechain of Met, reasonably well for the bulky sidechains of the aromatic Phe and asymmetrically β-branched Ile, and only partially for the short polar sidechain of Ser. In the case of the Ser dipeptide the difference is accounted for by the missing H bonds.",
author = "Emil Marcus and Keller, {Donald A.} and Masayuki Shibata and Ornstein, {Rick L.} and Robert Rein",
note = "Funding Information: The authors are grateful to Professor Harold A. Scheraga for kindly providing the computer program Ecepp-3 (Empirical Conformational Energy Program for Peptides), the Supplementary Material to the paper by M. Vasquez, G. Ne{\textquoteright}methy and H.A. Scher-aga [Macromolecules 16 (1993) 10431, and the recalculated tables [S. Chin, K.D. Gibson, G. NCmethy, E. Clementi and H.A. Scheraga, unpublished data] for Ser, Thr, and Tyr.We also thank Dr. Roland L. Dunbrack for having sent us a reprint of the paper by R.L. Dunbrack and M. Karplus (Nature Struct. Biol. 1 (1994) 334).This work was supported by the Laboratory Directed Research and Development Program of the Pacific Northwest Laboratory (RLO). The Pacific Northwest Laboratory is operated for the US Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RL0 1830.",
year = "1996",
month = apr,
day = "1",
doi = "10.1016/0301-0104(95)00361-4",
language = "English (US)",
volume = "204",
pages = "157--171",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2-3 SPEC. ISS.",
}