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We review here the approaches that can be used to combine MD and experiment under the guidance of the maximum entropy principle. We mostly focus on methods based on Lagrangian multipliers, either implemented as reweighting of existing simulations or through an on-the-fly optimization. We discuss how errors in the experimental data can be modeled and accounted for. Finally, we use simple model systems to illustrate the typical difficulties arising when applying these methods.<\/jats:p>","DOI":"10.3390\/computation6010015","type":"journal-article","created":{"date-parts":[[2018,2,6]],"date-time":"2018-02-06T14:31:17Z","timestamp":1517927477000},"page":"15","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":131,"title":["Using the Maximum Entropy Principle to Combine Simulations and Solution Experiments"],"prefix":"10.3390","volume":"6","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5874-5919","authenticated-orcid":false,"given":"Andrea","family":"Cesari","sequence":"first","affiliation":[{"name":"Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, 34136 Trieste, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sabine","family":"Rei\u00dfer","sequence":"additional","affiliation":[{"name":"Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, 34136 Trieste, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giovanni","family":"Bussi","sequence":"additional","affiliation":[{"name":"Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, 34136 Trieste, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2018,2,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1146\/annurev-biophys-042910-155245","article-title":"Biomolecular simulation: A computational microscope for molecular biology","volume":"41","author":"Dror","year":"2012","journal-title":"Annu. 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