{"id":269,"date":"2019-04-26T13:36:00","date_gmt":"2019-04-26T12:36:00","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=269"},"modified":"2023-09-24T13:42:17","modified_gmt":"2023-09-24T12:42:17","slug":"molecular-simulations-with-in-demon2k-qm-mm-a-tutorial-review","status":"publish","type":"post","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=269","title":{"rendered":"Molecular simulations with in-deMon2k QM\/MM, a tutorial-review"},"content":{"rendered":"\n
\n

Aure\u0301lien de La Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, J\u00e9r\u00f4me Cuny, Patrizia Calaminici, Luis L\u00f3pez-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R Salahub, Andreas M K\u00f6ster. Molecules<\/em>, 2019<\/strong>, 24, 1653.doi.org\/10.3390\/molecules24091653<\/a>. Full text from publisher. <\/p>\n\n\n\n

Article from the special issue: Multiscale Chemical Modeling and Simulations Using Quantum Mechanics\/Molecular Mechanics (QM\/MM)<\/a>)<\/p>\n<\/div>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states. The program implements an additive QM\/MM (quantum mechanics\/molecular mechanics) module relying either on non-polarizable or polarizable force fields. QM\/MM methodologies available in deMon2k include ground-state geometry optimizations, ground-state Born\u2013Oppenheimer molecular dynamics simulations, Ehrenfest non-adiabatic molecular dynamics simulations, and attosecond electron dynamics. In addition several electric and magnetic properties can be computed with QM\/MM. We review the framework implemented in the program, including the most recently implemented options (link atoms, implicit continuum for remote environments, metadynamics, etc.), together with six applicative examples. The applications involve (i) a reactivity study of a cyclic organic molecule in water; (ii) the establishment of free-energy profiles for nucleophilic-substitution reactions by the umbrella sampling method; (iii) the construction of two-dimensional free energy maps by metadynamics simulations; (iv) the simulation of UV-visible absorption spectra of a solvated chromophore molecule; (v) the simulation of a free energy profile for an electron transfer reaction within Marcus theory; and (vi) the simulation of fragmentation of a peptide after collision with a high-energy proton.<\/p>\n","protected":false},"excerpt":{"rendered":"

Aure\u0301lien de La Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, J\u00e9r\u00f4me Cuny, Patrizia Calaminici, Luis L\u00f3pez-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R Salahub, Andreas M K\u00f6ster. Molecules, 2019, 24, 1653.doi.org\/10.3390\/molecules24091653. Full text from publisher. Article from the special issue: Multiscale Chemical Modeling and Simulations Using Quantum Mechanics\/Molecular Mechanics … Continue reading Molecular simulations with in-deMon2k QM\/MM, a tutorial-review<\/span> →<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[7,5,6,9],"tags":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/269"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=269"}],"version-history":[{"count":1,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/269\/revisions"}],"predecessor-version":[{"id":271,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/269\/revisions\/271"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=269"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=269"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=269"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}