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Conformational splitting: a more powerful criterion for dead-end elimination

Pierce, Niles A. and Spriet, Jan A. and Desmet, Johan and Mayo, Stephen L. (2000) Conformational splitting: a more powerful criterion for dead-end elimination. Journal of Computational Chemistry, 21 (11). pp. 999-1009. ISSN 0192-8651. doi:10.1002/1096-987X(200008)21:11<999::AID-JCC9>3.0.CO;2-A.

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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.

Item Type:Article
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URLURL TypeDescription<999::AID-JCC9>3.0.CO;2-ADOIArticle;2-A/abstractPublisherArticle
Pierce, Niles A.0000-0003-2367-4406
Mayo, Stephen L.0000-0002-9785-5018
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Additional Information:© 2000 John Wiley & Sons, Inc. Received 19 November 1999; accepted 9 March 2000. Article first published online: 21 Jun. 2000. N.A.P. thanks D. B. Gordon for many helpful discussions. J.A.S. and J.D. thank I. Lasters and M. De Maeyer for their interest and occasional help as peers in the common field. Contract/grant sponsors: Burroughs-Wellcome Foundation; Caltech Initiative in Computational Molecular Biology; Faculty of Agricultural and Applied Biological Sciences; Belgian National Fund for Scientific Research (FWO); Howard Hughes Medical Institute
Funding AgencyGrant Number
Burroughs-Wellcome FoundationUNSPECIFIED
Caltech Initiative in Computational Molecular BiologyUNSPECIFIED
Katholieke University LeuvenUNSPECIFIED
Fonds Wetenschappelijk Onderzoek - Vlaanderen (FWO)UNSPECIFIED
Howard Hughes Medical Institute (HHMI)UNSPECIFIED
Subject Keywords:dead-end elimination; conformational splitting; global minimum energy conformation; side-chain placement; protein design
Issue or Number:11
Record Number:CaltechAUTHORS:20110620-160432187
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Official Citation:Pierce, N. A., Spriet, J. A., Desmet, J. and Mayo, S. L. (2000), Conformational splitting: A more powerful criterion for dead-end elimination. Journal of Computational Chemistry, 21: 999–1009. doi: 10.1002/1096-987X(200008)21:11<999::AID-JCC9>3.0.CO;2-A
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24114
Deposited By: Marie Ary
Deposited On:27 Sep 2011 20:48
Last Modified:09 Nov 2021 16:20

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