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Energy-decomposition analyses show the extent to which each comes into play" /> <meta name="twitter:image" content="https://0.academia-photos.com/35445/11686/18305812/s200_jean-philip.piquemal.jpg" /> <meta property="fb:app_id" content="2369844204" /> <meta property="og:type" content="article" /> <meta property="og:url" content="https://www.academia.edu/35181715/Addressing_the_Issues_of_Non_isotropy_and_Non_additivity_in_the_Development_of_Quantum_Chemistry_Grounded_Polarizable_Molecular_Mechanics" /> <meta property="og:title" content="Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics" /> <meta property="og:image" content="http://a.academia-assets.com/images/open-graph-icons/fb-paper.gif" /> <meta property="og:description" content="ABSTRACT We review two essential features of the intermolecular interaction energies (螖E) computed in the context of quantum chemistry (QC): non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play" /> <meta property="article:author" content="https://sorbonne-fr.academia.edu/JeanPhilipPiquemal" /> <meta name="description" content="ABSTRACT We review two essential features of the intermolecular interaction energies (螖E) computed in the context of quantum chemistry (QC): non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play" /> <meta name="robots" content="noindex" /> <title>Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics | Jean-Philip Piquemal - Academia.edu</title> <link rel="canonical" href="https://www.academia.edu/35181715/Addressing_the_Issues_of_Non_isotropy_and_Non_additivity_in_the_Development_of_Quantum_Chemistry_Grounded_Polarizable_Molecular_Mechanics" /> <script async src="https://www.googletagmanager.com/gtag/js?id=G-5VKX33P2DS"></script> <script> window.dataLayer = window.dataLayer || []; function gtag(){dataLayer.push(arguments);} gtag('js', new Date()); gtag('config', 'G-5VKX33P2DS', { cookie_domain: 'academia.edu', send_page_view: false, }); gtag('event', 'page_view', { 'controller': "single_work", 'action': "show", 'controller_action': 'single_work#show', 'logged_in': 'false', 'edge': 'unknown', // Send nil if there is no A/B test bucket, in case some records get logged // with missing data - that way we can distinguish between the two cases. // ab_test_bucket should be of the form <ab_test_name>:<bucket> 'ab_test_bucket': null, }) </script> <script> var $controller_name = 'single_work'; var $action_name = "show"; var $rails_env = 'production'; var $app_rev = '49879c2402910372f4abc62630a427bbe033d190'; var $domain = 'academia.edu'; var $app_host = "academia.edu"; var $asset_host = "academia-assets.com"; var $start_time = new Date().getTime(); var $recaptcha_key = "6LdxlRMTAAAAADnu_zyLhLg0YF9uACwz78shpjJB"; var $recaptcha_invisible_key = "6Lf3KHUUAAAAACggoMpmGJdQDtiyrjVlvGJ6BbAj"; var $disableClientRecordHit = false; </script> <script> window.require = { config: function() { return function() {} } } </script> <script> window.Aedu = window.Aedu || {}; window.Aedu.hit_data = null; window.Aedu.serverRenderTime = new Date(1732384505000); window.Aedu.timeDifference = new Date().getTime() - 1732384505000; </script> <script type="application/ld+json">{"@context":"https://schema.org","@type":"ScholarlyArticle","abstract":"ABSTRACT We review two essential features of the intermolecular interaction energies (螖E) computed in the context of quantum chemistry (QC): non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate 螖E contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mechanics (APMM), and each of these should display the same features as in QC. We review examples to evaluate the performances of APMM in this respect. They bear on the complexes of one or several ligands with metal cations, and on multiply H-bonded complexes. We also comment on the involvement of polarization, a key contributor to non-additivity, in the issues of multipole transferability and conjugation. In the last section we provide recent examples of APMM validations by QC, which relate to interactions taking place in the recognition sites of kinases and metalloproteins. We conclude by mentioning prospects of extensive applications of APMM.","author":[{"@context":"https://schema.org","@type":"Person","name":"Jean-Philip Piquemal"}],"contributor":[],"dateCreated":"2017-11-18","dateModified":"2017-11-18","datePublished":"2015-01-01","headline":"Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics","inLanguage":"en","keywords":[],"locationCreated":null,"publication":"Quantum Modeling of Complex Molecular Systems","publisher":{"@context":"https://schema.org","@type":"Organization","name":null},"image":null,"thumbnailUrl":null,"url":"https://www.academia.edu/35181715/Addressing_the_Issues_of_Non_isotropy_and_Non_additivity_in_the_Development_of_Quantum_Chemistry_Grounded_Polarizable_Molecular_Mechanics","sourceOrganization":[{"@context":"https://schema.org","@type":"EducationalOrganization","name":"sorbonne-fr"}]}</script><link rel="stylesheet" media="all" 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font-weight: 500; color: #4b4b4b;"><div class="u-textTruncate"><span itemprop="author">Jean-Philip Piquemal</span></div></div></a><script data-card-contents-for-user="35445" type="text/json">{"id":35445,"first_name":"Jean-Philip","middle_initials":null,"last_name":"Piquemal","page_name":"JeanPhilipPiquemal","domain_name":"sorbonne-fr","created_at":"2009-03-17T04:43:24.569-07:00","display_name":"Jean-Philip Piquemal","url":"https://sorbonne-fr.academia.edu/JeanPhilipPiquemal","photo":"https://0.academia-photos.com/35445/11686/18305812/s65_jean-philip.piquemal.jpg","has_photo":true,"department":{"id":2827658,"name":"Chemistry","url":"https://sorbonne-fr.academia.edu/Departments/Chemistry/Documents","university":{"id":19632,"name":"Sorbonne University","url":"https://sorbonne-fr.academia.edu/"}},"position":"Faculty Member","position_id":1,"interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry"},{"id":533,"name":"Theoretical Chemistry","url":"https://www.academia.edu/Documents/in/Theoretical_Chemistry"},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry"},{"id":2736,"name":"Molecular Dynamics Simulation","url":"https://www.academia.edu/Documents/in/Molecular_Dynamics_Simulation"},{"id":4692,"name":"Simulation (Simulation)","url":"https://www.academia.edu/Documents/in/Simulation_Simulation_"},{"id":529,"name":"Quantum Chemistry","url":"https://www.academia.edu/Documents/in/Quantum_Chemistry"}]}</script><div class="work-card--no-attachment-details"><div style="font-weight: 700; font-size: 14px;">Abstract</div><div class="work-card--abstract js-swp-splash-abstract">ABSTRACT We review two essential features of the intermolecular interaction energies (螖E) computed in the context of quantum chemistry (QC): non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate 螖E contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mechanics (APMM), and each of these should display the same features as in QC. We review examples to evaluate the performances of APMM in this respect. They bear on the complexes of one or several ligands with metal cations, and on multiply H-bonded complexes. We also comment on the involvement of polarization, a key contributor to non-additivity, in the issues of multipole transferability and conjugation. In the last section we provide recent examples of APMM validations by QC, which relate to interactions taking place in the recognition sites of kinases and metalloproteins. We conclude by mentioning prospects of extensive applications of APMM.</div></div><div class="request-upload--container"><p class="request-upload--title">Jean-Philip Piquemal hasn't uploaded this paper.</p><div class="request-upload--info-text"><svg aria-hidden="true" focusable="false" data-prefix="fas" data-icon="info-circle" class="request-upload--info-icon svg-inline--fa fa-info-circle fa-w-16" role="img" xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512"><path fill="currentColor" d="M256 8C119.043 8 8 119.083 8 256c0 136.997 111.043 248 248 248s248-111.003 248-248C504 119.083 392.957 8 256 8zm0 110c23.196 0 42 18.804 42 42s-18.804 42-42 42-42-18.804-42-42 18.804-42 42-42zm56 254c0 6.627-5.373 12-12 12h-88c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h12v-64h-12c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h64c6.627 0 12 5.373 12 12v100h12c6.627 0 12 5.373 12 12v24z"></path></svg><p class="no-margin hide-on-small-mobile">Let Jean-Philip know you want this paper to be uploaded.</p><p class="no-margin hide-above-small-mobile">Ask for this paper to be uploaded.</p></div><button class="work-cover--request-pdf-button small js-request-pdf-button hide-on-desktop"><svg style="width: 14px; 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