{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T04:56:46Z","timestamp":1698382606163},"reference-count":19,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3203,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A new technique incorporating the protein\u2013dipole Langevin\u2013dipole (PDLD) model into the Tanford\u2010Kirkwood (TK) formula has been proposed which provides a rather detailed description of solvent and ionic strength effects on the electrostatic energies. Applications of this method to realistic problems have been performed and concern the solvation energies of four residues of bovine pancreatic trypsin inhibitor (BPTI) and the p<jats:italic>K<\/jats:italic> shift of His\u201064 of mutant subtilisin BPN\u2032. We focus our calculation on the back\u2010field effects of bulk solvent.<jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"#n1\" \/><jats:fn><jats:p>The determination of protein\u2010induced dipoles is cumbersome due to the solvent screening effects. The protein\u2010induced dipoles are dependent on their local electric fields, which come from the protein net charges, the surrounding water molecules, and bulk solvent. The bulk solvent will usually screen the electric fields from the protein net charges and dipoles, which are defined here as the back\u2010field effects of bulk solvent on protein net charges and dipoles, respectively.<\/jats:p><\/jats:fn>\n Our calculations indicate that the back\u2010field effects of bulk solvent on protein dipoles can simply be ignored, introducing a relative error less than 3%; whereas such back field\u2010effects on protein net charges are relatively important and cannot simply be ignored, especially when considering a system of highly charged species. \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161204","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:07:37Z","timestamp":1104628057000},"page":"1468-1473","source":"Crossref","is-referenced-by-count":0,"title":["Incorporating the protein \u2013 dipole Langevin \u2013 dipole model into Tanford\u2010Kirkwood theory"],"prefix":"10.1002","volume":"16","author":[{"given":"Xiang","family":"Zhexin","sequence":"first","affiliation":[]},{"given":"Huang","family":"Fuhua","sequence":"additional","affiliation":[]},{"given":"Shi","family":"Yunyu","sequence":"additional","affiliation":[]},{"given":"Xu","family":"Yinwu","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\/bi00514a028"},{"key":"e_1_2_1_3_2","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1038\/295013a0","volume":"295","author":"Thorton J. 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