{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T05:03:59Z","timestamp":1698296639442},"reference-count":26,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3721,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,7]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The inelastic neutron\u2010scattering experiment of a small globular protein in powder form can present the density of states as a function of the frequency. This characterizes the internal dynamics of the protein, which (especially in the case of low\u2010frequency internal dynamics, &lt; 200 cm<jats:sup>\u22121<\/jats:sup>) is required for an improved understanding of protein function. The theoretical frequency distributions of the internal dynamics of a protein have only been calculated <jats:italic>in vacuo<\/jats:italic> using the normal mode analysis. Here we show that frequency distributions of the internal motions of a protein in different environments can be provided by changing the magnitude of external force fields acting on the protein. Our test case is bovine pancreatic trypsin inhibitor (BPTI), consisting of 58 amino acid residues. To mimic the effect of intermolecular contacts in powders, external force fields formed by surrounding water molecules are forced to act on the protein. The neutron\u2010derived density of states of BPTI in powders is shown to be reproduced by the external force fields. In addition, the densities of states, shifted to low frequencies, are suggested to represent that of BPTI in solution. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150703","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:05:38Z","timestamp":1104627938000},"page":"684-703","source":"Crossref","is-referenced-by-count":11,"title":["Internal dynamics of a globular protein under external force field"],"prefix":"10.1002","volume":"15","author":[{"given":"Shuzo","family":"Yoshioki","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/287659a0"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(83)80306-4"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.85.20.7557"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(05)80196-2"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(05)80363-8"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(89)90136-8"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340160203"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.451373"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360291008"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(91)87082-7"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(83)80202-2"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.80.12.3696"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.80.21.6571"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.450935"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(88)90566-9"},{"key":"e_1_2_1_17_2","doi-asserted-by":"crossref","first-page":"437","DOI":"10.1016\/0921-4526(89)90699-6","author":"Smith J.","year":"1989","journal-title":"Physica B"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.458885"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100513a014"},{"key":"e_1_2_1_20_2","unstructured":"W. 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C.Berendsen Groningen Molecular Simulation (GROMOS) Library BIOMOS Nijenborgh 16 9747 AG Groningen The Netherlands 1987."},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.53.3269"},{"key":"e_1_2_1_22_2","unstructured":"S.Yoshioki unpublished results."},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.79.4.1346"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1038\/337754a0"},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1038\/357423a0"},{"key":"e_1_2_1_27_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120309"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540150703","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540150703","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T08:43:21Z","timestamp":1698223401000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540150703"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1994,7]]},"references-count":26,"journal-issue":{"issue":"7","published-print":{"date-parts":[[1994,7]]}},"alternative-id":["10.1002\/jcc.540150703"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540150703","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1994,7]]}}}