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Computational Methods Used to Explore Transport Events in Biological Systems

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dc.abstract.enTransport of various molecules facilitated with membrane proteins is necessary for maintaining homeostasis in living cells. In humans, dysfunction of these proteins leads to many diseases. Thus, understanding how the membrane proteins function may help using them as therapeutic targets. To successfully investigate the mechanistic aspects of transport, the choice of appropriate methods is crucial. We review the computational methods that have proven most effective in investigating transport events, specifically, deterministic time-dependent classical molecular dynamics and its enhanced sampling variants, as well as methods based on Brownian dynamics. We describe technical aspects of these methods and examples of their novel variants or combinations that have been recently and successfully applied in the transport studies. We also discuss the difficulties related to these methods and provide possible solutions to avoid them.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorTrylska, Joanna
dc.contributor.authorPieńko, Tomasz
dc.date.accessioned2024-01-24T19:52:37Z
dc.date.available2024-01-24T19:52:37Z
dc.date.issued2019
dc.description.financeNie dotyczy
dc.description.number5
dc.description.volume59
dc.identifier.doi10.1021/ACS.JCIM.8B00974
dc.identifier.issn1549-9596
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/103474
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00974
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofJournal of Chemical Information and Modeling
dc.relation.pages1772-1781
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleComputational Methods Used to Explore Transport Events in Biological Systems
dc.typeJournalArticle
dspace.entity.typePublication