Pinpointing disulfide connectivities in cysteine-rich proteins

Author(s)

Bernardino, K. ; Pinto, M. E. F. ; Bolzani, V. S. ; de Moura, A. F. ; Batista Junior, J. M.

• Document type: Journal article
• Source: CHEMICAL COMMUNICATIONS; v. 53, n. 53, p. 7337-7340, JUL 7 2017.
• Web of Science Citations: 2

Abstract

A simple MD-based protocol is presented to accurately predict both the sequence and order of disulfide bond formation in proteins containing multiple cysteine residues. It provides a detailed description of their dynamical and structural features, which can be used to perform ensemble-averaged ECD calculations. Plant cyclotides are used as model compounds. (AU)

• FAPESP's process: 15/07089-2 - Vibrational chiroptical spectroscopy for stereochemical characterization of small molecules and macromolecules
• Grantee: João Marcos Batista Junior
• Support Opportunities: Scholarships in Brazil - Young Researchers
• FAPESP's process: 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery
• Grantee: Glaucius Oliva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 14/25222-9 - Vibrational chiroptical spectroscopy for stereochemical characterization of small molecules and macromolecules
• Grantee: João Marcos Batista Junior
• Support Opportunities: Research Grants - Young Investigators Grants
• FAPESP's process: 14/50304-9 - Stereochemical characterization of cyclotides from Cerrado species using Raman optical activity
• Grantee: Vanderlan da Silva Bolzani
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 12/15147-4 - Computational study of thermodynamic association of self­-assembled systems
• Grantee: André Farias de Moura
• Support Opportunities: Regular Research Grants