| 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 |