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The electrostatic interaction with the rest of the molecule, treated classically by the usual molecular mechanical approximations, is included into the self\u2010consistent field (SCF) equations. The first and second derivatives of energy are obtained analytically, allowing the search for energy minima and transition states as well as the resolution of Newton equations in molecular dynamics simulations. The local self\u2010consistent field (LSCF) method based on these approximations is tested by studying the intramolecular proton transfer in a Gly\u2010Arg\u2010Glu\u2010Gly model tetrapeptide, which reveals an excellent agreement between a computation performed on the whole molecule and the results obtained by the present method, especially if the quantum subsystem includes the side chains and the peptidic unit in between. The merits of the LSCF method are examplified by a study of proton transfer in the Asp<jats:sup>69<\/jats:sup>\u2014Arg<jats:sup>71<\/jats:sup> salt bridge in dihydrofolate reductase. Simulations of large systems, involving local changes of electronic structure, are therefore possible at a good degree of approximation by introducing a quantum chemical part in molecular dynamics studies. This methodology is expected to be very useful for reactivity studies in biomolecules or at the surface of covalent solids. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150303","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:01:11Z","timestamp":1104627671000},"page":"269-282","source":"Crossref","is-referenced-by-count":297,"title":["Quantum mechanical computations on very large molecular systems: The local self\u2010consistent field method"],"prefix":"10.1002","volume":"15","author":[{"given":"Vincent","family":"Th\u00e9ry","sequence":"first","affiliation":[]},{"given":"Daniel","family":"Rinaldi","sequence":"additional","affiliation":[]},{"given":"Jean\u2010Louis","family":"Rivail","sequence":"additional","affiliation":[]},{"given":"Bernard","family":"Maigret","sequence":"additional","affiliation":[]},{"given":"Gy\u00f6rgy G.","family":"Ferenczy","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":"10.1002\/ijch.199100047"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/0959-440X(92)90151-V"},{"key":"e_1_2_1_4_2","first-page":"1","volume-title":"Computer Modeling of Chemical Reactions in Enzymes and Solutions","author":"Warshel A.","year":"1991"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.20.060191.001411"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110605"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(76)90311-9"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00031a011"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF03157503"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(83)80739-8"},{"key":"e_1_2_1_11_2","first-page":"901","volume":"57","author":"Naray\u2013Szabo G.","year":"1984","journal-title":"Croat. 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