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• W1275320476 startingPage "139" @default.
• W1275320476 abstract "Nicotinamide adenine dinucleotide (NADH) is one of the most abundant cofactor employed by proteins and enzymes. The molecule is formed by two nucleotides that can lead to two main conformations: folded/closed and unfolded/open. Experimentally, it has been determined that the closed form is about 2 kcal/mol more stable than the open formed. Computationally, a correct description of the NADH unfolding process is challenging due to different reasons: 1) The unfolding process shows a very low energy difference between the two conformations 2) The molecule can form a high number of internal hydrogen bond interactions 3) Subtle effects such as dispersion may be important. In order to tackle all these effects, we have employed a number of different state of the art computational techniques, including: a) well-tempered metadynamics, b) geometry optimizations, and c) Quantum Theory of Atoms in Molecules (QTAIM) calculations, to investigate the conformational change of NADH in solution and interacting with aluminum. All the results indicate that aluminum indeed favors the closed conformation of NADH, due mainly to the formation of a more rigid structure through key hydrogen bond interactions." @default.
• W1275320476 created "2016-06-24" @default.
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• W1275320476 date "2015-11-01" @default.
• W1275320476 modified "2023-10-14" @default.
• W1275320476 title "Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH" @default.
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• W1275320476 doi "https://doi.org/10.1016/j.jinorgbio.2015.08.017" @default.
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• W1275320476 hasPublicationYear "2015" @default.
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