An algorithm for converting a virtual-bond chain into a complete polypeptide backbone chain.

N Luo; M Shibata; R Rein

doi:10.1007/bf01166938

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An algorithm for converting a virtual-bond chain into a complete polypeptide backbone chain.

N Luo·M Shibata·R Rein

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Abstract

A systematic analysis is presented of the algorithm for converting a virtual-bond chain, defined by the coordinates of the alpha-carbons of a given protein, into a complete polypeptide backbone. An alternative algorithm, based upon the same set of geometric parameters used in the Purisima-Scheraga algorithm but with a different "linkage map" of the algorithmic procedures, is proposed. The global virtual-bond chain geometric constraints are more easily separable from the loal peptide geometric and energetic constraints derived from, for example, the Ramachandran criterion, within the framework of this approach.

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Algorithms Chemistry, Organic Mathematics Models, Molecular Organic Chemistry Phenomena Peptides Protein Conformation NASA Discipline Exobiology NASA Discipline Number 52-20 NASA Program Exobiology Non-NASA Center Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S.Research Support, U.S. Gov't, P.H.S.

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N Luo, M Shibata, R Rein. 1991. An algorithm for converting a virtual-bond chain into a complete polypeptide backbone chain.. https://doi.org/10.1007/bf01166938

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