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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/6

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Department: search.filters.department.Department of Chemical and Biological EngineeringSubject: search.filters.subject.Mathematics

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    PublicationOpen Access
    A review on computational modeling tools for MOF-based mixed matrix membranes
    (Multidisciplinary Digital Publishing Institute (MDPI), 2019) Department of Chemical and Biological Engineering; Keskin, Seda; Faculty Member; Department of Chemical and Biological Engineering; College of Engineering; 40548
    Computational modeling of membrane materials is a rapidly growing field to investigate the properties of membrane materials beyond the limits of experimental techniques and to complement the experimental membrane studies by providing insights at the atomic-level. In this study, we first reviewed the fundamental approaches employed to describe the gas permeability/selectivity trade-off of polymer membranes and then addressed the great promise of mixed matrix membranes (MMMs) to overcome this trade-off. We then reviewed the current approaches for predicting the gas permeation through MMMs and specifically focused on MMMs composed of metal organic frameworks (MOFs). Computational tools such as atomically-detailed molecular simulations that can predict the gas separation performances of MOF-based MMMs prior to experimental investigation have been reviewed and the new computational methods that can provide information about the compatibility between the MOF and the polymer of the MMM have been discussed. We finally addressed the opportunities and challenges of using computational studies to analyze the barriers that must be overcome to advance the application of MOF-based membranes.
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    PublicationOpen Access
    HMI-PRED 2.0: a biologist-oriented web application for prediction of host-microbe protein-protein interaction by interface mimicry
    (Oxford University Press (OUP), 2022) Lim, H., Tsai, C.J.; Nussinov, R.; Department of Computer Engineering; Department of Chemical and Biological Engineering; Keskin, Özlem; Gürsoy, Attila; Faculty Member; Department of Computer Engineering; Department of Chemical and Biological Engineering; College of Engineering; 26605; 8745
    HMI-PRED 2.0 is a publicly available web service for the prediction of host-microbe protein-protein interaction by interface mimicry that is intended to be used without extensive computational experience. A microbial protein structure is screened against a database covering the entire available structural space of complexes of known human proteins.