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The coupling between the MM\/MD and CE\/MC algorithms is done in a way that ensures a proper Markov chain, sampling from the intended semigrand canonical distribution. This stochastic titration method is applied to succinic acid, aimed at illustrating the method and examining the choice of its adjustable parameters. The complete titration of succinic acid, using constant-pH MD simulations at different pH values, gives a clear picture of the coupling between the trans\/gauche isomerization and the protonation process, making it possible to reconcile some apparently contradictory results of previous studies. The present constant-pH MD method is shown to require a moderate increase of computational cost when compared to the usual MD method.<\/jats:p>","DOI":"10.1063\/1.1497164","type":"journal-article","created":{"date-parts":[[2002,9,18]],"date-time":"2002-09-18T17:44:03Z","timestamp":1032371043000},"page":"4184-4200","update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":303,"title":["Constant-<i>p<\/i>H molecular dynamics using stochastic titration"],"prefix":"10.1063","volume":"117","author":[{"given":"Ant\u00f3nio M.","family":"Baptista","sequence":"first","affiliation":[{"name":"Instituto de Tecnologia Qu\u0131\u0301mica e Biol\u00f3gica, Universidade Nova de Lisboa, Av. da Rep\u00fablica, EAN, ITQB II, Apartado 127, 2781-901\u2009Oeiras, Portugal"}]},{"given":"Vitor H.","family":"Teixeira","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologia Qu\u0131\u0301mica e Biol\u00f3gica, Universidade Nova de Lisboa, Av. da Rep\u00fablica, EAN, ITQB II, Apartado 127, 2781-901\u2009Oeiras, Portugal"}]},{"given":"Cl\u00e1udio M.","family":"Soares","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologia Qu\u0131\u0301mica e Biol\u00f3gica, Universidade Nova de Lisboa, Av. da Rep\u00fablica, EAN, ITQB II, Apartado 127, 2781-901\u2009Oeiras, Portugal"}]}],"member":"317","reference":[{"key":"2024021015434964500_r1","doi-asserted-by":"crossref","first-page":"1187","DOI":"10.1126\/science.694508","volume":"201","year":"1978","journal-title":"Science"},{"key":"2024021015434964500_r2","doi-asserted-by":"crossref","first-page":"1640","DOI":"10.1021\/j100475a014","volume":"83","year":"1979","journal-title":"J. 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