{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T03:24:26Z","timestamp":1764645866978},"reference-count":19,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4208,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Molecular dynamics simulations of pure water employing two different empirical water models have been used to study the effects of different methods for truncation of long\u2010range interactions in molecular mechanics calculations. As has been observed previously in integral equation studies, \u201cshifting\u201d these interactions on an atom\u2010by\u2010atom basis was found to produce artificial structuring in the water and affect diffusion rates. In cases where some form of short\u2010range truncation must be used, the ST2 switching function applied on a group\u2010by\u2010group basis was found to be the most realistic procedure. If atom\u2010based shifting must be employed, a cutoff distance greater than or equal to 12.0 \u00c5 was found to be required to produce realistic results. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140304","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:38:59Z","timestamp":1104626339000},"page":"278-284","source":"Crossref","is-referenced-by-count":86,"title":["Observations concerning the treatment of long\u2010range interactions in molecular dynamics simulations"],"prefix":"10.1002","volume":"14","author":[{"given":"K.","family":"Tasaki","sequence":"first","affiliation":[]},{"given":"S.","family":"McDonald","sequence":"additional","affiliation":[]},{"given":"J.W.","family":"Brady","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"crossref","DOI":"10.1002\/9780470141205","volume-title":"Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics. Advances in Chemical Physics","author":"Brooks C.L.","year":"1988"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9781139167864"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.446373"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540111009"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1681229"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340060104"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.452636"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.449621"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1007\/978-94-015-7658-1_21"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.159.98"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268977700102571"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1039\/DF9674300097"},{"key":"e_1_2_1_16_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.1676403"},{"key":"e_1_2_1_16_4","doi-asserted-by":"publisher","DOI":"10.1126\/science.217.4564.1033"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00005a015"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/andp.19213690304"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540140304","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540140304","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T11:41:25Z","timestamp":1698234085000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540140304"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1993,3]]},"references-count":19,"journal-issue":{"issue":"3","published-print":{"date-parts":[[1993,3]]}},"alternative-id":["10.1002\/jcc.540140304"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540140304","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1993,3]]}}}