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Master's Dissertation
DOI
10.11606/D.95.2017.tde-24022017-230810
Document
Author
Full name
Lariani Aparecida Delboni
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
Ribeirão Preto, 2017
Supervisor
Committee
Silva, Fernando Luis Barroso da (President)
Freitas, Osvaldo de
Quaglio, Luciana Malavolta
Title in Portuguese
Estudo por simulação computacional em larga escala da complexação de proteínas do leite
Keywords in Portuguese
Complexação
Correlação de cargas em proteínas
Energia livre
Modelo do solvente contínuo
Monte Carlo
Proteínas do soro do leite
Abstract in Portuguese
A estrutura e o comportamento de proteínas são de grande interesse a uma infinidade de áreas de conhecimento, com especial destaque para alimentação e saúde. As proteínas compõem uma fundamental classe de moléculas biológicas, com capacidade para interagir com diversas outras estruturas e formar complexos. Dois tópicos principais são abordados neste trabalho: (a) avaliação da formação de complexos entre três proteínas do soro do leite (-lactoalbumina, -lactoglobulina e lactoferrina) em diferentes condições experimentais de força iônica e pH da solução através de derivadas da energia livre e (b) avaliação de aspectos relacionados com a fundamentação teórica dos modelos moleculares com granularidade grossa e uso do dielétrico contínuo empregados para estudo do fenômeno da complexação molecular, através da análise, em larga escala, da correlação de cargas em proteínas disponíveis no banco de dados de proteínas. Os estudos teóricos de complexação foram realizados através do emprego de simulações Monte Carlo Metropolis, com o modelo do solvente contínuo, constante dielétrica homogênea e sal implicitamente descrito. Os estudos de complexação permitem compreender os mecanismos moleculares envolvidos, elucidando, inclusive, controvérsias experimentais e oferecendo orientação para aplicações. Já os resultados do estudo de correlação de cargas em estruturas experimentais de proteínas permitem justificar as aproximações do modelo.
Title in English
Computational simulation study in large scale of milk proteins complexation
Keywords in English
Charge correlations in proteins
Complexation
Continuum solvent model
Free energy
Monte Carlo
Whey proteins
Abstract in English
The structure and behavior of proteins are of great interest for a number of science fields, with special emphasis to food industry and health. Proteins comprise a fundamental group of biological molecules, with the capacity of interacting with several other structures and creating complexes. Two major topics are covered in this study: (a) evaluation of complex formation among three whey proteins (-lactalbumin, -lactoglobulin and lactoferrin) under different experimental conditions of ionic strength and pH of solution through free energy derivatives and (b) evaluation of features related to the theoretical basis of the coarse-grained molecular models and the use of continuous dielectric which are employed to investigate the molecular complexation phenomenon, through analysis, on a large scale, of charge correlation in proteins available in the protein data bank. The theoretical studies of complexation were performed through the use of Monte Carlo Metropolis simulations, with continuous solvent model, homogeneous dielectric constant and salt implicitly described. The complexation studies allow to understand the molecular mechanisms involved, also elucidating experimental controversies and offering orientation to applications; whereas the results of the charge correlation study in experimental structure of proteins allow justify the approximations of the model.
 
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Publishing Date
2017-06-26
 
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