Processing of Composite Electrodes of Carbon Nanotube Fabrics and Inorganic Matrices via Rapid Joule Heating

Author(s)

da Silva, Fernando Bruno ; de Oliveira, Vinicius Martins ; de Oliveira Junior, Antonio Bento ; Contessoto, Vinicius de Godoi ; Leite, Vitor B. P.

• Document type: Journal article
• Source: Journal of Physical Chemistry B; v. N/A, p. 10-pg., 2023-02-01.

Abstract

Understanding the details of a protein folding mechanism can be a challenging and complex task. One system with an interesting folding behavior is the alpha-spectrin domain, where the R15 folds three-orders of magnitude faster than its homologues R16 and R17, despite having similar structures. The molecular origins that explain these folding rate differences remain unclear, but our previous work revealed that a combined effect produced by non-native interactions could be a reasonable cause for these differences. In this study, we explore further the folding process by identifying the molecular paths, metastable states, and the collective motions that lead these unfolded proteins to their native state conformation. Our results uncovered the differences between the folding pathways for the wild-type R15 and R16 and an R16 mutant. The metastable ensembles that speed down the folding were identified using an energy landscape visualization method (ELViM). These ensembles correspond to similar experimentally reported configurations. Our observations indicate that the non-native interactions are also associated with secondary structure misdocking. This computational methodology can be used as a fast, straightforward protocol for shedding light on systems with unclear folding or conformational traps. (AU)

• FAPESP's process: 18/11614-3 - Effect of pH and Cancer-Activating Mutations on Functional Transition of Estrogen Receptor
• Grantee: Vinicius Martins de Oliveira
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 16/13998-8 - Rational evolution by computational methods applied to predict mutations in enzymes to biofuels production
• Grantee: Vinícius de Godoi Contessoto
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 17/09662-7 - Rational Evolution by Computational Methods Applied in Enzymes Related to Bioethanol Production
• Grantee: Vinícius de Godoi Contessoto
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• FAPESP's process: 19/22540-3 - Studies of energy landscapes of biological macromolecules
• Grantee: Vitor Barbanti Pereira Leite
• Support Opportunities: Regular Research Grants