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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase

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Ierich, Jessica C. M. [1] ; Oliveira, Guedmiller S. [1] ; Vig, Ana C. A. [1] ; Amarante, Adriano M. [1] ; Franca, Eduardo F. [2] ; Leite, Fabio L. [1] ; Mascarenhas, Yvonne P. [3]
Total Authors: 7
[1] Univ Fed Sao Carlos, Dept Fis Quim & Matemat, Grp Pesquisa Nanoneurobiofis, BR-18052780 Sorocaba, SP - Brazil
[2] Univ Fed Uberlandia, Inst Quim, BR-38400902 Uberlandia, MG - Brazil
[3] Univ Sao Paulo, Inst Fis Sao Carlos, Dept Fis & Informat, BR-13566590 Sao Carlos, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of the Brazilian Chemical Society; v. 26, n. 8, p. 1702-1709, AUG 2015.
Web of Science Citations: 2

A combined molecular modeling and molecular dynamics simulation was carried out to obtain an improved description of the yeast acetohydroxyacid synthase (AHAS) in aqueous solution. After a thorough homology modeling, the AHAS catalytic dimer was subjected to a molecular dynamics (MD) simulation to analyze its behavior and optimize its geometry. The AHAS 3D molecular structure was analyzed according to the number of salt bridges and hydrogen bonds formed. During 20 ns of MD simulation, an average fluctuation of 3.9 angstrom was obtained. The cofactor thiamine diphosphate makes a relevant contribution to the system stability; this hypothesis was confirmed by the decrease in the average fluctuation of 0.3 angstrom. Moreover, the Ramachandran plot revealed no denaturation framework during the time of the simulation. (AU)

FAPESP's process: 07/05089-9 - Development of nanobiosensors using atomic force spectroscopy: application for detecting pesticides
Grantee:Fabio de Lima Leite
Support type: Research Grants - Young Investigators Grants
FAPESP's process: 14/26369-3 - Electrostatic potential of biomolecules immobilized on nanosurfaces
Grantee:Gued Souza
Support type: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 13/21958-8 - Molecular evaluation of the Immunoglobulin G (IgG)using homology modeling for the application in nanobiosensors;
Grantee:Ana Carolina Araujo Vig
Support type: Scholarships in Brazil - Scientific Initiation
FAPESP's process: 14/12466-7 - Study of the biologic coverage of nanosurfaces by computational modeling: application on the development of immunonanosensors
Grantee:Adriano Moraes Amarante
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 08/57859-5 - Biorrational control of insect pests
Grantee:Maria Fátima das Graças Fernandes da Silva
Support type: Research Projects - Thematic Grants
FAPESP's process: 10/04599-6 - Development of nanobiosensors based on Intelligent surfaces
Grantee:Aline Cristine Nanuh da Silva
Support type: Scholarships in Brazil - Master
Grantee:Gued Souza
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 14/12082-4 - Molecular modeling of the antigen-antibody complex to the investigations of autoimmune demyelinating diseases
Grantee:Jéssica Cristiane Magalhães Ierich
Support type: Scholarships in Brazil - Doctorate