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Conformational splitting: A more powerful criterion for dead‐end elimination
Author(s) -
Pierce N. A.,
Spriet J. A.,
Desmet J.,
Mayo S. L.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200008)21:11<999::aid-jcc9>3.0.co;2-a
Subject(s) - conformational isomerism , convergence (economics) , dead end , set (abstract data type) , chain (unit) , work (physics) , process (computing) , combinatorial explosion , space (punctuation) , chemistry , computer science , computational chemistry , mathematics , combinatorics , physics , thermodynamics , molecule , geometry , quantum mechanics , flow (mathematics) , organic chemistry , economics , programming language , economic growth , operating system
Dead‐end elimination (DEE) is a powerful theorem for selecting optimal protein side‐chain orientations from a large set of discrete conformations. The present work describes a new approach to dead‐end elimination that effectively splits conformational space into partitions to more efficiently eliminate dead‐ending rotamers. Split DEE makes it possible to complete protein design calculations that were previously intractable due to the combinatorial explosion of intermediate conformations generated during the convergence process. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 999–1009, 2000