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Articles, 2 records found
Articles 2 records found  
1.
12 p, 1.4 MB Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2 : A combined molecular dynamics and QM/MM study / Suñer Rubio, Adrián (Universitat Autònoma de Barcelona. Departament de Química) ; Cebrián Prats, Anna (Universitat Autònoma de Barcelona. Departament de Química) ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Departament de Química) ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
Cyclooxygenases (COXs) are the enzymes responsible for the biosynthesis of prostaglandins, eicosanoids that play a major role in many physiological processes. Particularly, prostaglandins are known to trigger inflammation, and COX-2, the enzyme isoform associated with this inflammatory response, catalyzes the cyclooxidation of arachidonic acid, leading to prostaglandin G2. [...]
2019 - 10.1039/c9ra08860a
RSC advances, Vol. 10, issue 2 (2019) , p. 986-997  
Detailed record - Creative Commons
2.
15 p, 9.5 MB Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : A QM/MM-NEGF Approach / Feliciano, Gustavo T. (Universidade Estadual Paulista (Brasil)) ; Sanz Navarro, Carlos (Institut Català de Nanociència i Nanotecnologia) ; Coutinho-Neto, Mauricio Domingues (Universidade Federal do ABC (Brasil)) ; Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Scheicher, Ralph H. (Uppsala University) ; Reily Rocha, Alexandre (Universidade Estadual Paulista (Brasil))
The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. [...]
2018 - 10.1021/acs.jpcb.7b03475
Journal of physical chemistry B, Vol. 122, Núm. 2 (January 2018) , p. 485-492  
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