Title: Conformational splitting: A more powerful criterion for dead-end elimination
Authors: Pierce, NA
Spriet, JA
Desmet, Johan
Mayo, SL #
Issue Date: Aug-2000
Publisher: John wiley & sons inc
Series Title: Journal of computational chemistry vol:21 issue:11 pages:999-1009
Abstract: 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. (C) 2000 John Wiley & Sons, Inc.
ISSN: 0192-8651
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Electrical Engineering - miscellaneous
# (joint) last author

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