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Its effect on drug delivery has motivated a lot of experimental and computational studies. To explain and complement experimental findings, all\u2010atom, coarse\u2010grained and multi\u2010scale molecular dynamics simulations are being increasingly done. This review summarizes the computational studies using molecular dynamics that have been done regarding PEG and PEGylation of small molecules, proteins, peptides and drug nanocarriers such as micelles, liposomes, dendrimers and carbon nanotubes. Generally, the various studies presented indicate that molecular dynamics simulations can be a powerful tool in explaining and predicting experimental results and are efficient in providing an atomic\u2010level insight into the interactions between PEG molecules and other compounds. In particular, MD simulations are nowadays routinely used to provide direct insight into the dominant conformations formed, range of interactions established, and effect of PEGylation on the structural and dynamic properties of different drugs or therapeutic agents, enabling an atomic level analysis of a variety aspects including ionic concentration, identify of ions present, and specific PEG size and number of molecules.<\/jats:p>","DOI":"10.1002\/slct.201800855","type":"journal-article","created":{"date-parts":[[2018,8,2]],"date-time":"2018-08-02T01:30:44Z","timestamp":1533173444000},"page":"8415-8427","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["Analyzing PEGylation through Molecular Dynamics Simulations"],"prefix":"10.1002","volume":"3","author":[{"given":"S\u00e9rgio F.","family":"Sousa","sequence":"first","affiliation":[{"name":"UCIBIO@REQUIMTE BioSIM Departamento de Biomedicina Faculdade de Medicina da Universidade do Porto, Alameda Professor Hern\u00e2ni Monteiro  4200-319, Porto Portugal"}]},{"given":"Joana","family":"Peres","sequence":"additional","affiliation":[{"name":"LEPABE Faculdade de Engenharia Universidade do Porto, Porto  Portugal"}]},{"given":"Manuel","family":"Coelho","sequence":"additional","affiliation":[{"name":"LEPABE Faculdade de Engenharia Universidade do Porto, Porto  Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5137-0798","authenticated-orcid":false,"given":"Tatiana F.","family":"Vieira","sequence":"additional","affiliation":[{"name":"LEPABE Faculdade de Engenharia Universidade do Porto, Porto  Portugal"}]}],"member":"311","published-online":{"date-parts":[[2018,8]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2014.06.046"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm2031569"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2009.12.005"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.4103\/0975-7406.130965"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nano.2010.05.005"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-chembioeng-073009-100847"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.msec.2014.05.050"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.2165\/00003088-200140070-00005"},{"key":"e_1_2_9_9_1","unstructured":"A. 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