Simulando o modelo ORCH-OR através de autômatos celulares quânticos

This article is the proposal to establish a computational implementation as the model of cellular automata to simulate the behavior of biological structures (microtubules) of the quantum theory of Stuart Hameroff and Roger Penrose call ORCH OR. According to this theory the microtubules, which are within the neurons, act as biological quantum hardware and the result of its processing is one of the paths to understanding the formation of human consciousness. Cellular automata second Gregory [1] is appropriate for modeling organic systems, where the physical or biological problem is divided into cells that behave like machines finite

Topic maps applied to PubMed

This paper presents a topic map approach to PubMed in order to create a knowledge representation for this information system. PubMed is a free search engine that gives very full coverage of the related biomedical sciences. With more than 17 millions of citations since 1865, PubMed users have several problems to find the papers desired. So, it is necessary to organize these concepts in a semantic network. To achieve this objective, we use the Metamorphosis system, choosing the keywords from MeSH ontology. This way, we obtain an ontological index for PubMed, making easier to find specific papers.(undefined

MODELAGEM E SIMULACÃO COMPUTACIONAL DE TEORIA QÂNTICA ORCH OR

Made available in DSpace on 2018-06-27T18:56:04Z (GMT). No. of bitstreams: 2 Mirkos Ortiz Martins.pdf.jpg: 3134 bytes, checksum: a77b80779cd5a0997b52d9af2a75beaa (MD5) Mirkos Ortiz Martins.pdf: 1455800 bytes, checksum: 5c25564f22f553cb1df0b8deedf00039 (MD5)Coordenação de Aperfeiçoamento de Pessoal de Nível SuperiorThe realization of quantum computers has been investigated from the point of view of theoretical and experimental diferent approaches such as electronic spins; trapped ions, nuclear magnetic resonance, etc. A alternative approach is being discussed in the eld of biological quantum computing: a quantum nanomachine of Penrose and Hamero model known as Orch OR (Orchestrated Objective Reduction). The nanomachine is based on the quantum behavior of brain microtubules. Microtubules are structures biological existing inside the nerve cells that form dimers of polarized proteins, called tubulin, with globular shape, which behave as qubits. The behavior of microtubules led to an interesting aspect of the model Orch Or call objective reduction. Essentially, the objective reduction is the idea that quantum systems that isolates the external environment will reduce (or collapsing) because of their intrinsic geometrical characteristics. Understanding the behavior of microtubules may provide us a more accurate view of how it handled the information sent to the brain by electrical impulses through sensory system and how physical consciousness is created. In this work, presents a modeling and simulation for computational quantum of biological nanomachines Penrose and Hamero. More specically, it discusses a computational model for the nanomachine by use of the cellular automata. The simulation of this model is implemented graphically in the functional programming language Haskell. Haskell is a functional language (high level) and pure already has been studied in several papers as an interesting language for modeling and simulation of quantum structures. Through the use of computer simulation can be veried interesting properties the behavior of tubulin, such as conformational changes in series (planar and stationary waves) and conformational change of quantum states (unknown of state value). The model for understanding the point of view of a simple computational microtubular give a basis for future work, based on this model and is intended to develop algorithms for a simulated microtubules in Haskell. This dissertation aims to give subsidies to simulate neural activities more complex future.A realizacão de computadores quânticos vem sendo investigada do ponto de vista teórico e experimental por diferentes abordagens tais como: spins eletrônicos; trapped íons; ressonância magnética nuclear, etc. Uma abordagem alternativa vem sendo discutida no campo da computacão quântica biológica: a nanomáquina quântica de Penrose e Hameroff conhecida como modelo Orch OR (Orchestrated Objective Reduction). A nanomáquina quântica é baseada no comportamento dos microtúbulos cerebrais. Microtúbulos são estruturas biológicas existentes no interior das células e são formadas por dímeros de proteínas polarizadas, chamadas tubulinas, com formato globular, que se comportam como qubits. O comportamento dos microtúbulos deu origem a um aspecto interessante do modelo Orch Or chamado Reducão Objetiva. Essencialmente, a Reducão Objetiva é a idéia que sistemas quânticos mesmo isolados do ambiente externo irão reduzir (ou colapsar) devido a suas características geométricas intrínsecas. A compreensão do comportamento dos microtúbulos pode nos proporcionar uma visão mais apurada de como é manipulada a informacão enviada ao cérebro por impulsos elétricos pelos órgãos sensoriais e como é criada físicamente a consciência. Neste trabalho, apresenta-se uma modelagem e simulacão computacional para a nanomáquina quântica biológica de Penrose e Hameroff. Mais especificamente, discute-se um modelo computacional para a nanomáquina utilizando-se autômatos celulares. A simulacão deste modelo é implementada graficamente na linguagem de programacão funcional Haskell. Haskell é uma linguagem funcional (de alto nível) pura e já vem sendo estudada em diversos trabalhos como uma linguagem interessante para modelagem e simulacão de estruturas quânticas. Através da utilizacão do simulador computacional pode-se verificar propriedades interessantes do comportamento das tubulinas, tais como mudanças conformacionais em série (ondas planares e estacionárias) e mudanças conformacionais quânticas (indeterminacão de estado). A modelagem para um entendimento do ponto de vista computacional do microtúbulo dará base para trabalhos futuros que poderão suportar algoritmos para o simulador de microtúbulos em Haskell. O presente trabalho pretende dar subsídios para simular atividades neurais mais complexas futuramente

SIMULAC ~AO AB INITIO DE BASES NITROGENADAS INTERAGINDO COM NANOFITAS DE GRAFENO E SILICENO: PARAMETRIZAC ~AO E COMPARATIVO NOS DIFERENTES MATERIAIS

Submitted by MARCIA ROVADOSCHI ([email protected]) on 2018-08-20T12:07:07Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Tese_MirkosOrtizMartins.pdf: 14740958 bytes, checksum: 7fbd6b5923fb58ef079c134775d7e50d (MD5)Made available in DSpace on 2018-08-20T12:07:07Z (GMT). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Tese_MirkosOrtizMartins.pdf: 14740958 bytes, checksum: 7fbd6b5923fb58ef079c134775d7e50d (MD5) Previous issue date: 2016-07-22In this thesis is studied the interaction between the nitrogenous bases, adenine, cytosine, guanine and thymine with two nanostructures: the graphene and silicene nanoribbons through ab initio calculations based on DFT (Density Functional Theory) using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) software. Prior to implementing the software to simulate the behavior at the atomic level of molecules all feature and variants was studied, for computer modeling and simulation; which applications using nanostructures and the best spatial con guration for construction of an initial parameter simulation. The nitrogenous bases as main constitution of the genetic code component, in the form of a double trainer strand of DNA, is the point of interest of this work, along with their behavior when the interaction, by positioning the walking distance - with nanoribbons graphene and silicene. The simulation of the nitrogenous bases and nanoribbons initially obey perpendicular position with the atoms of forming hydrogen bonds in DNA, pointing to the nanostructures. It was calculated, at the end of the simulations, the removal of nitrogenous bases of its current initial position, the di erence in the values of total energy and charge transfer. It has been shown that the interaction energy between nitrogenous bases and graphene nanoribbon are thinner than those found for the interaction with the silicene nanoribbon. When the nitrogenous bases are placed parallel to nanoribbons (both of graphene as silicene) they present chemical bonds, while when they are arranged perpendicularly to the surface of the material, they deviate in the course of its transverse path. It also follows that the silicene nanoribbon is more stable in the adsorption energy than nanoribbon graphene and the interaction of the bases is the energy bands that change xiii subtly, with respect of the gap values. For the graphene nanoribbon, the changes are associated with the position of the Fermi level. These results show, in an original way, di erent con gurations for the nitrogeneous basis on one dimensional carbon and silicon materials.Nessa tese e estudada a intera c~ao entre as bases nitrogenadas, adenina, citosina, guanina e timina, com duas nanoestruturas: a nano ta de grafeno e a nano ta de siliceno, atrav es de c alculos ab initio baseados na Teoria do Funcional da Densidade (DFT), utilizando o software SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms), esse programa computacional executa c alculos de estrutura eletr^onica e simula c~oes ab initio de din^amica molecular de mol eculas e s olidos. Anterior a execu c~ao do software para simular o comportamento a n vel at^omico das mol eculas, foi estudada a caracter stica e variantes, para modelagem e simula c~ao computacional; quais as aplica c~oes utilizando nanoestruturas e a melhor con gura c~ao espacial para constru c~ao de um par^ametro inicial de simula c~ao. As bases nitrogenadas, sendo componente principal da constitui c~ao do c odigo gen etico, na forma de um duplo lamento formador do DNA (Deoxyribonucleic acid - Acido Desoxiribonucleico), e o ponto de interesse deste trabalho, juntamente com seu comportamento quando na intera c~ao, atrav es do posicionamento a pouca dist^ancia - com as nano tas de grafeno e siliceno. A simula c~ao entre as bases nitrogenadas e as nano tas inicialmente obedecem um posicionamento perpendicular com os atomos formadores das liga c~oes de hidrog^enio, no DNA, apontando para as nanoestruturas. Foi calculado, ao nal das simula c~oes, o afastamento das bases nitrogenadas da sua posi c~ao atual, a diferencia c~ao nos valores de energia total e a respectiva transfer^encia de carga. Foi demonstrado que a energia de adsor c~ao entre as bases nitrogenadas e a nano ta de grafeno s~ao mais t^enues do que aquelas encontradas para a intera c~ao com a nano ta de siliceno. Quando as bases nitrogenadas s~ao colocadas paralelas as nano tas (tanto de grafeno quanto de siliceno) elas fazem liga c~oes qu micas, enquanto se forem dispostas perpendicularmente a superf cie do material, as mesmas se xi afastam no decorrer de seu trajeto transversal. Tamb em se conclui que a nano ta de siliceno e mais est avel no sentido de energia de adsor c~ao do que a nano ta de grafeno e a intera c~ao das bases faz as bandas de energia dessa, alterar de forma sutil, via mudan ca no gap de energia. No caso da adsor c~ao na nano ta de grafeno observam-se altera c~oes na posi c~ao do n vel de Fermi, sem mudan cas nas caracter sticas met alicas do sistema original. Desta forma, este trabalho apresenta, de forma original, diferentes con gura c~oes para a intera c~ao de bases nitrogenadas em sistemas unidimensionais de carbono e sil cio, com aplica c~ao para a detec c~ao individual das bases nitrogenadas formadoras da mol ecula de DNA

Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

The tau protein is considered an important qualitative and quantitative biomarker for Alzheimer’s disease in its asymptomatic phase. In 2011, biomarkers were suggested by the National Institute on Aging-Azheimer’s Association as a new criterion for the early diagnosis of Alzheimer’s disease. Thus, highlighting the non-existence of theoretical research on the subject, we investigated the binding interaction properties between phosphorylated tau protein and a theoretically modeled ligands constituted by the fullerol functionalized with radiopharmaceuticals from an in silico approach via molecular docking and density functional theory (DFT) ab initio computational simulation. The results demonstrated that the ligand with the greatest affinity-based binding energy to the protein was fullerol + F-THK5105. However, all systems were considered promising for the development of a potential diagnostic nanomarker. These theoretical results could efficiently contribute to reduce the time and the cost for future experimental preclinical studies and open new opportunities toward molecular recognition in nanomedicine

Língua solta

Conhecer a classe das palavras que formam os substantivos compostos ligados por hífen e os conceitos necessários para a formação do plural das mesmasA atividade apresentada pode servir como motivação, observação, reconhecimento,aplicação e emprego correto nos contextos textual e oralComponente Curricular::Ensino Fundamental::Séries Iniciais::Língua Portugues