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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

Full text
Author(s):
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
Affiliation:
[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
Abstract

<p>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 Å 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 Å. Moreover, the Ramachandran plot revealed no denaturation framework during the time of the simulation.</p> (AU)

FAPESP's process: 13/09746-5 - DEVELOPMENT OF NANOBISENSORS USING ADVANCED COMPUTATIONAL TECHNIQUES
Grantee:Guedmiller Souza de Oliveira
Support Opportunities: Scholarships in Brazil - Post-Doctoral
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 Opportunities: Scholarships in Brazil - Doctorate
FAPESP's process: 10/04599-6 - Development of nanobiosensors based on Intelligent surfaces
Grantee:Aline Cristine Nanuh da Silva
Support Opportunities: Scholarships in Brazil - Master
FAPESP's process: 07/05089-9 - Development of nanobiosensors using atomic force spectroscopy: application for detecting pesticides
Grantee:Fabio de Lima Leite
Support Opportunities: Research Grants - Young Investigators Grants
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 Opportunities: Scholarships in Brazil - Scientific Initiation
FAPESP's process: 14/26369-3 - Electrostatic potential of biomolecules immobilized on nanosurfaces
Grantee:Guedmiller Souza de Oliveira
Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
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 Opportunities: Scholarships in Brazil - Doctorate
FAPESP's process: 08/57859-5 - Biorrational control of insect pests
Grantee:Maria Fátima das Graças Fernandes da Silva
Support Opportunities: Research Projects - Thematic Grants