{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T23:38:01Z","timestamp":1705534681446},"reference-count":38,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3659,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The methodology of conformational potential energy (hyper)surface (PES) elucidation is the subject of this article. The decomposition of the recently developed software CICADA and its implementation in the distributed environment using PVM (parallel virtual machine) is presented. CICADA has been chosen for the parallelization because of its ability to elucidate systematically the low\u2010energy areas of PES in polynomial time. This makes the method applicable on larger systems which are beyond the scope of the grid search. To show the level of parallelization, conformational PES of two molecules, cyclohexane and terminally blocked alanine, have been studied by the distributed version, D\u2010CICADA, and results have been compared to those of the sequential version. D\u2010CICADA was tested on several virtual machines composed of DEC and Sun workstations. The timing shows good efficiency for both the decomposition of the original algorithm and the PVM environment. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150904","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:14Z","timestamp":1104627974000},"page":"937-946","source":"Crossref","is-referenced-by-count":4,"title":["D\u2010CICADA: A software for conformational PES elucidation on network of workstations"],"prefix":"10.1002","volume":"15","author":[{"given":"Lud\u011bk","family":"Matyska","sequence":"first","affiliation":[]},{"given":"Jaroslav","family":"Ko\u010da","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00194a034"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00194a035"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00244a051"},{"key":"e_1_2_1_5_2","doi-asserted-by":"crossref","first-page":"4373","DOI":"10.1016\/S0040-4039(00)80498-0","volume":"29","author":"Moskowitz J. W.","year":"1988","journal-title":"Tetrahedron Lett."},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(92)87184-2"},{"key":"e_1_2_1_7_2","first-page":"231","volume-title":"Theoretical Biochemistry and Molecular Biophysics","author":"Scheraga H. A.","year":"1991"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci00053a006"},{"key":"e_1_2_1_9_2","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1007\/BF01114750","volume":"80","author":"Ko\u010dca J.","year":"1991","journal-title":"Theor. Chim. Acta"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01114751"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/0166-1280(92)87183-Z"},{"key":"e_1_2_1_12_2","unstructured":"J.Ko\u010dca J. Mol. Struct. (Theochem) in press."},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00059a003"},{"key":"e_1_2_1_14_2","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1016\/0022-2860(93)85050-5","volume":"291","author":"Ko\u010dca J.","year":"1993","journal-title":"J. Mol. Structr."},{"key":"e_1_2_1_15_2","unstructured":"J.Ko\u010d Z.K\u0159\u00ed\u017e andP. H. J.Carlsen J. Mol. Structr. in press."},{"key":"e_1_2_1_16_2","unstructured":"J.Ko\u010da S.P\u00e9rez andA.Imberty J. Comp. Chem. submitted."},{"key":"e_1_2_1_17_2","unstructured":"P. H. J.CarlsenandJ.Ko\u010da in preparation."},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(93)85049-Z"},{"key":"e_1_2_1_19_2","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1145\/63334.63337","volume":"32","author":"Carriero N.","year":"1989","journal-title":"Comm. ACM"},{"key":"e_1_2_1_20_2","first-page":"44","volume":"4","author":"Beguelin A.","year":"1991","journal-title":"Supercomputing Rev."},{"key":"e_1_2_1_21_2","volume-title":"Proceedings of the Fifth SIAM Conference on Parallel Processing","author":"Beguelin A.","year":"1991"},{"key":"e_1_2_1_22_2","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/0167-739X(92)90034-9","volume":"8","author":"Bal H. E.","year":"1992","journal-title":"Future Generation Comp. Syst."},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/cpe.4330020404"},{"key":"e_1_2_1_24_2","doi-asserted-by":"crossref","unstructured":"A.Geist A.Beguelin J.Dongarra W.Jiang R.Manchek andV. S.Sunderam PVM 3.0 User's Guide and Reference Manual. ORNL\/TM\u201012187 ORNL 1993.","DOI":"10.7551\/mitpress\/5712.001.0001"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(91)80023-W"},{"key":"e_1_2_1_26_2","first-page":"187","volume":"2","author":"Goto H.","year":"1991","journal-title":"J. Chem. Soc. Perkin Trans."},{"key":"e_1_2_1_27_2","doi-asserted-by":"publisher","DOI":"10.1002\/cber.189002301216"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00467a001"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1671452"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01002a038"},{"key":"e_1_2_1_31_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00029a001"},{"key":"e_1_2_1_32_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00029a013"},{"key":"e_1_2_1_33_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100377a041"},{"key":"e_1_2_1_34_2","unstructured":"E. L.KuptcheandE.Lukevic Chem. of Heterocyclic Compounds (in Russian) 542(1988)."},{"key":"e_1_2_1_35_2","unstructured":"S. M.Schevtschenko Theoret. and Experimental Chem. (in Russian) 672(1983)."},{"key":"e_1_2_1_36_2","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1002\/recl.19800990507","volume":"99","author":"Baas J. M. A.","year":"1980","journal-title":"Recueil"},{"key":"e_1_2_1_37_2","doi-asserted-by":"crossref","first-page":"1816","DOI":"10.1039\/p29770001816","volume":"2","author":"Riddell F. G.","year":"1977","journal-title":"J. Chem. Soc. Perkin Trans."},{"key":"e_1_2_1_38_2","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1016\/S0040-4020(01)93292-2","volume":"29","author":"Dashevsky V. G.","year":"1973","journal-title":"Tetrahedron"},{"key":"e_1_2_1_39_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00779a023"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540150904","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540150904","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,1,17]],"date-time":"2024-01-17T22:44:46Z","timestamp":1705531486000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540150904"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1994,9]]},"references-count":38,"journal-issue":{"issue":"9","published-print":{"date-parts":[[1994,9]]}},"alternative-id":["10.1002\/jcc.540150904"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540150904","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1994,9]]}}}