Análise Conformacional Mecânica Quântica de Inositóis
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Análise Conformacional Mecânica Quântica de Inositóis

Análise Conformacional Mecânica Quântica de Inositóis


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International Edition


About the Book

As biomoléculas são componentes moleculares cruciais dos sistemas biológicos, responsáveis por várias funções. Estas funcionalidades estão intimamente ligadas às suas preferências conformacionais. Os inositóis estudados neste livro oferecem sistemas modelo simplistas em que a previsão teórica e a sua validação experimental podem ser efectuadas facilmente. O presente livro utiliza abordagens computacionais para estudar a conformação, a estrutura, a estabilidade e os factores de ligação de hidrogénio dos inositóis e dos dipeptídeos. Este livro é composto por três capítulos. O Capítulo 1 apresenta uma breve introdução aos métodos teóricos utilizados e aos sistemas moleculares estudados neste livro. O Capítulo 2 apresenta uma breve panorâmica dos métodos teóricos utilizados no presente trabalho. É apresentada uma explicação concisa das técnicas da teoria do funcional da densidade (DFT), da teoria de perturbação de Moller-plesset (MP2), do método de solvatação implícito (principalmente o modelo contínuo polarizável (PCM)) e da abordagem de adaptação molecular (MTA). No Capítulo 3 são apresentados vários cálculos ab initio utilizando o funcional da densidade (DFT), a perturbação de Moller-Plesset de segunda ordem (MP2) e o campo de reação auto-consistente (SCRF).


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Product Details
  • ISBN-13: 9786207955930
  • Publisher: KS Omniscriptum Publishing
  • Binding: Paperback
  • Language: Portuguese
  • Returnable: N
  • Weight: 154 gr
  • ISBN-10: 6207955935
  • Publisher Date: 18 Aug 2024
  • Height: 229 mm
  • No of Pages: 64
  • Spine Width: 4 mm
  • Width: 152 mm


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Análise Conformacional Mecânica Quântica de Inositóis
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