Adsorption of charged protein residues on an inorganic nanosheet: Computer simulation of LDH interaction with ion channel

Alexey A. Tsukanov, Sergey G. Psakhie

    Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

    5 Citations (Scopus)

    Abstract

    Quasi-two-dimensional and hybrid nanomaterials based on layered double hydroxides (LDH), cationic clays, layered oxyhydroxides and hydroxides of metals possess large specific surface area and strong electrostatic properties with permanent or pH-dependent electric charge. Such nanomaterials may impact cellular electrostatics, changing the ion balance, pH and membrane potential. Selective ion adsorption/exchange may alter the transmembrane electrochemical gradient, disrupting potential-dependent cellular processes. Cellular proteins as a rule have charged residues which can be effectively adsorbed on the surface of layered hydroxide based nanomaterials. The aim of this study is to attempt to shed some light on the possibility and mechanisms of protein "adhesion" an LDH nanosheet and to propose a new direction in anticancer medicine, based on physical impact and strong electrostatics. An unbiased molecular dynamics simulation was performed and the combined process free energy estimation (COPFEE) approach was used.

    Original languageEnglish
    Title of host publicationPhysics of Cancer
    Subtitle of host publicationInterdisciplinary Problems and Clinical Applications, PC 2016: Proceedings of the International Conference on Physics of Cancer: Interdisciplinary Problems and Clinical Applications 2016
    EditorsYurii P. Sharkeev, Oleg B. Naimark, Elazar Y. Gutmanas
    PublisherAmerican Institute of Physics Inc.
    ISBN (Electronic)9780735414181
    DOIs
    Publication statusPublished - 2 Aug 2016
    EventInternational Conference on Physics of Cancer: Interdisciplinary Problems and Clinical Applications 2016, PC 2016 - Tomsk, Russian Federation
    Duration: 22 Mar 201625 Mar 2016

    Publication series

    NameAIP Conference Proceedings
    Volume1760
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Conference

    ConferenceInternational Conference on Physics of Cancer: Interdisciplinary Problems and Clinical Applications 2016, PC 2016
    Country/TerritoryRussian Federation
    CityTomsk
    Period22/03/1625/03/16

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