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Modelling interaction between ammonia and nitric oxide molecules and aquaporins

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dc.contributor.authorGaralleh, H.
dc.contributor.authorThamwattana, N.
dc.contributor.authorCox, B.
dc.contributor.authorHill, J.
dc.date.issued2013
dc.description.abstractAquaporin is a family of small membrane-proteins that are capable of transporting nano-sized materials. In the present paper, we investigate the structure of these channels and provide information about the mechanism of individual molecules being encapsulated into aquaglyceroporin (GlpF) and aquaporin-1 (AQP1) channels by calculating the potential energy. In particular, we presents a mathematical model to determine the total potential energy for the interaction of the ammonia and nitric oxide molecules and different aquaporin channels which we assume to have a symmetrical cylindrical structure. We propose to describe these interactions in two steps. Firstly, we model the nitrogen atom as a discrete point and secondly, we model the three hydrogen atoms on the surface of a sphere of a certain radius. Then, we find the total potential energy by summing these interactions. Next, by considering the nitric oxide molecule as two discrete atoms uniformly distributed interacting with GlpF and AQP1 channels then gathering all pairs of interaction to determine the potential energy. Our results show that the ammonia and nitric oxide molecules can be encapsulated into both GlpF and AQP1 channels.
dc.description.statementofresponsibilityHakim Al Garalleh, Ngamta Thamwattana, Barry J. Cox, James M. Hill
dc.identifier.citationJournal of Mathematical Chemistry, 2013; 51(8):2020-2032
dc.identifier.doi10.1007/s10910-013-0197-9
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.orcidCox, B. [0000-0002-0662-7037]
dc.identifier.urihttp://hdl.handle.net/2440/81184
dc.language.isoen
dc.publisherBaltzer Sci Publ BV
dc.relation.grantARC
dc.relation.grantARC
dc.rights© 2013 Springer Science+Business Media New York.
dc.source.urihttps://doi.org/10.1007/s10910-013-0197-9
dc.subjectAmmonia molecule (NH₃)
dc.subjectAquaglyceroporin (GlpF)
dc.subjectAquaporin-1 (AQP1)
dc.subjectAquaporins (AQPs)
dc.subjectLennard-Jones potential
dc.subjectNitric oxide (NO)
dc.subjectvan der Waals interaction
dc.titleModelling interaction between ammonia and nitric oxide molecules and aquaporins
dc.typeJournal article
pubs.publication-statusPublished

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