SHARPEN-Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network. Export

@article{citeulike:3972467, abstract = {Algorithms for discrete optimization of proteins play a central role in recent advances in protein structure prediction and design. We wish to improve the resources available for computational biologists to rapidly prototype such algorithms and to easily scale these algorithms to many processors. To that end, we describe the implementation and use of two new open source resources, citing potential benefits over existing software. We discuss CHOMP, a new object-oriented library for macromolecular optimization, and SHARPEN, a framework for scaling CHOMP scripts to many computers. These tools allow users to develop new algorithms for a variety of applications including protein repacking, protein-protein docking, loop rebuilding, or homology model remediation. Particular care was taken to allow modular energy function design; protein conformations may currently be scored using either the OPLSaa molecular mechanical energy function or an all-atom semiempirical energy function employed by Rosetta. (c) 2009 Wiley Periodicals, Inc. J Comput Chem 2009.}, author = {Loksha, Ilya V V. and Maiolo, James R R. and Hong, Cheng W W. and Ng, Albert and Snow, Christopher D D.}, citeulike-article-id = {3972467}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.21204}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/19170085}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=19170085}, citeulike-linkout-3 = {http://www3.interscience.wiley.com/cgi-bin/abstract/121649103/ABSTRACT}, doi = {10.1002/jcc.21204}, issn = {1096-987X}, journal = {Journal of computational chemistry}, keywords = {molecular\_mechanics, opensource, software}, month = {January}, posted-at = {2009-06-07 06:50:00}, priority = {2}, title = {SHARPEN-Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network.}, url = {http://dx.doi.org/10.1002/jcc.21204}, year = {2009} }

TY - JOUR ID - citeulike:3972467 L3 - citeulike-article-id:3972467 N2 - Algorithms for discrete optimization of proteins play a central role in recent advances in protein structure prediction and design. We wish to improve the resources available for computational biologists to rapidly prototype such algorithms and to easily scale these algorithms to many processors. To that end, we describe the implementation and use of two new open source resources, citing potential benefits over existing software. We discuss CHOMP, a new object-oriented library for macromolecular optimization, and SHARPEN, a framework for scaling CHOMP scripts to many computers. These tools allow users to develop new algorithms for a variety of applications including protein repacking, protein-protein docking, loop rebuilding, or homology model remediation. Particular care was taken to allow modular energy function design; protein conformations may currently be scored using either the OPLSaa molecular mechanical energy function or an all-atom semiempirical energy function employed by Rosetta. (c) 2009 Wiley Periodicals, Inc. J Comput Chem 2009. JF - Journal of computational chemistry SN - 1096-987X TI - SHARPEN-Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network. KW - molecular_mechanics KW - opensource KW - software AU - Loksha, Ilya V AU - Maiolo, James R AU - Hong, Cheng W AU - Ng, Albert AU - Snow, Christopher D PY - 2009/01/23/ UR - http://dx.doi.org/10.1002/jcc.21204 ER -