Browsing by Author "Gurusaran, Manickam"

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    Protein target highlights in CASP15: Analysis of models by structure providers
    (Wiley, 2023) Alexander, Leila T.; Durairaj, Janani; Kryshtafovych, Andriy; Abriata, Luciano A.; Bayo, Yusupha; Bhabha, Gira; Breyton, Cécile; Caulton, Simon G.; Chen, James; Degroux, Séraphine; Ekiert, Damian C.; Erlandsen, Benedikte S.; Freddolino, Peter L.; Gilzer, Dominic; Greening, Chris; Grimes, Jonathan M.; Grinter, Rhys; Gurusaran, Manickam; Hartmann, Marcus D.; Hitchman, Charlie J.; Keown, Jeremy R.; Kropp, Ashleigh; Kursula, Petri; Lovering, Andrew L.; Lemaitre, Bruno; Lia, Andrea; Liu, Shiheng; Logotheti, Maria; Lu, Shuze; Markússon, Sigurbjörn; Miller, Mitchell D.; Minasov, George; Niemann, Hartmut H.; Opazo, Felipe; Phillips Jr, George N.; Davies, Owen R.; Rommelaere, Samuel; Rosas-Lemus, Monica; Roversi, Pietro; Satchell, Karla; Smith, Nathan; Wilson, Mark A.; Wu, Kuan-Lin; Xia, Xian; Xiao, Han; Zhang, Wenhua; Zhou, Z. Hong; Fidelis, Krzysztof; Topf, Maya; Moult, John; Schwede, Torsten
    We present an in-depth analysis of selected CASP15 targets, focusing on their biological and functional significance. The authors of the structures identify and discuss key protein features and evaluate how effectively these aspects were captured in the submitted predictions. While the overall ability to predict three-dimensional protein structures continues to impress, reproducing uncommon features not previously observed in experimental structures is still a challenge. Furthermore, instances with conformational flexibility and large multimeric complexes highlight the need for novel scoring strategies to better emphasize biologically relevant structural regions. Looking ahead, closer integration of computational and experimental techniques will play a key role in determining the next challenges to be unraveled in the field of structural molecular biology.
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    Structural determination of Enzyme-Graphene Nanocomposite Sensor Material
    (Springer Nature, 2019) Rai, Durgesh K.; Gurusaran, Manickam; Urban, Volker; Aran, Kiana; Ma, Lulu; Qian, Shuo; Narayanan, Tharangattu N.; Ajayan, Pulickel M.; Liepmann, Dorian; Sekar, Kanagaraj; Álvarez-Cao, María-Efigenia; Escuder-Rodríguez, Juan-José; Cerdán, María-Esperanza; González-Siso, María-Isabel; Viswanathan, Sowmya; Paulmurugan, Ramasamy; Renugopalakrishnan, Venkatesan; Li, Pingzuo
    State-of-the-art ultra-sensitive blood glucose-monitoring biosensors, based on glucose oxidase (GOx) covalently linked to a single layer graphene (SLG), will be a valuable next generation diagnostic tool for personal glycemic level management. We report here our observations of sensor matrix structure obtained using a multi-physics approach towards analysis of small-angle neutron scattering (SANS) on graphene-based biosensor functionalized with GOx under different pH conditions for various hierarchical GOx assemblies within SLG. We developed a methodology to separately extract the average shape of GOx molecules within the hierarchical assemblies. The modeling is able to resolve differences in the average GOx dimer structure and shows that treatment under different pH conditions lead to differences within the GOx at the dimer contact region with SLG. The coupling of different analysis methods and modeling approaches we developed in this study provides a universal approach to obtain detailed structural quantifications, for establishing robust structure-property relationships. This is an essential step to obtain an insight into the structure and function of the GOx-SLG interface for optimizing sensor performance.
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    Target highlights in CASP13: Experimental target structures through the eyes of their authors
    (Wiley, 2019) Lepore, Rosalba; Kryshtafovych, Andriy; Alahuhta, Markus; Veraszto, Harshul A.; Bomble, Yannick J.; Bufton, Joshua C.; Bullock, Alex N.; Caba, Cody; Cao, Hongnan; Davies, Owen R.; Desfosses, Ambroise; Dunne, Matthew; Fidelis, Krzysztof; Goulding, Celia W.; Gurusaran, Manickam; Gutsche, Irina; Harding, Christopher J.; Hartmann, Marcus D.; Hayes, Christopher S.; Joachimiak, Andrzej; Leiman, Petr G.; Loppnau, Peter; Lovering, Andrew L.; Lunin, Vladimir V.; Michalska, Karolina; Mir‐Sanchis, Ignacio; Mitra, A.K.; Moult, John; Phillips, George N.Jr.; Pinkas, Daniel M.; Rice, Phoebe A.; Tong, Yufeng; Topf, Maya; Walton, Jonathan D.; Schwede, Torsten
    The functional and biological significance of selected CASP13 targets are described by the authors of the structures. The structural biologists discuss the most interesting structural features of the target proteins and assess whether these features were correctly reproduced in the predictions submitted to the CASP13 experiment.