Study of confined molecular system

• Grant number: 07/05893-2
• Support Opportunities: Scholarships in Brazil - Master
• Start date: March 01, 2008
• End date: February 28, 2010
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Elso Drigo Filho
• Grantee: Fabricio Ramos Silva
• Host Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil

Abstract

The analysis of confined quantum systems has given important information about the quantum properties of the matter. By a theoretical point of view the problem can be studied using the Variational Method. On the other hand, in proteins the region where the biological activity is present consists in a isolated part of the macromolecule. The central idea of this work is analyze this region as a cavity. For simplicity, a confined Hydrogen molecule will be studied. In particular, we intend to determine the dependence between the confinement radio and the hydrogen-hydrogen atomic distance. The approximation of the Molecular Orbital as a linear combination of the Atomic Orbital and the Variational Methods will be used in order to determine quantitative information of the system. The biological consequences of the results will be discussed.

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

SILVA, Fabricio Ramos. Estudo de sistema molecular confinado. 2010. Master's Dissertation - Universidade Estadual Paulista (Unesp). Instituto de Biociências Letras e Ciências Exatas. São José do Rio Preto São José do Rio Preto.