{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,7]],"date-time":"2026-02-07T09:28:16Z","timestamp":1770456496089,"version":"3.49.0"},"reference-count":119,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2019,6,24]],"date-time":"2019-06-24T00:00:00Z","timestamp":1561334400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Toxins"],"abstract":"<jats:p>Understanding the functions and mechanisms of biological systems is an outstanding challenge. One way to overcome it is to combine together several approaches such as molecular modeling and experimental structural biology techniques. Indeed, the interplay between structural and dynamical properties of the system is crucial to unravel the function of molecular machinery\u2019s. In this review, we focus on how molecular simulations along with structural information can aid in interpreting biological data. Here, we examine two different cases: (i) the endosomal translocation toxins (diphtheria, tetanus, botulinum toxins) and (ii) the activation of adenylyl cyclase inside the cytoplasm (edema factor, CyA, ExoY).<\/jats:p>","DOI":"10.3390\/toxins11060369","type":"journal-article","created":{"date-parts":[[2019,6,24]],"date-time":"2019-06-24T11:01:57Z","timestamp":1561374117000},"page":"369","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells"],"prefix":"10.3390","volume":"11","author":[{"given":"Ir\u00e8ne","family":"Pitard","sequence":"first","affiliation":[{"name":"Unit\u00e9 de Bioinformatique Structurale, Institut Pasteur and CNRS UMR3528, 75015 Paris, France"},{"name":"Centre de Bioinformatique, Biostatistique et Biologie Int\u00e9grative, Institut Pasteur and CNRS USR3756, 75015 Paris, France"},{"name":"Sorbonne Universit\u00e9, Coll\u00e8ge Doctoral, Ecole Doctorale Complexit\u00e9 du Vivant, 75005 Paris, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3276-3366","authenticated-orcid":false,"given":"Th\u00e9r\u00e8se E","family":"Malliavin","sequence":"additional","affiliation":[{"name":"Unit\u00e9 de Bioinformatique Structurale, Institut Pasteur and CNRS UMR3528, 75015 Paris, France"},{"name":"Centre de Bioinformatique, Biostatistique et Biologie Int\u00e9grative, Institut Pasteur and CNRS USR3756, 75015 Paris, France"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,6,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"662","DOI":"10.1038\/181662a0","article-title":"A three-dimensional model of the myoglobin molecule obtained by x-ray analysis","volume":"181","author":"Kendrew","year":"1958","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"e24157","DOI":"10.4161\/idp.24157","article-title":"What\u2019s in a name? 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