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Modelagem molecular

Language PortuguesePortuguese
Book Paperback
Book Modelagem molecular Oliveira Jonas I N
Libristo code: 09481852
Publishers Novas Edicoes Academicas, July 2015
Nessa obra, os princípios teóricos que regem a modelagem molecular foram aplicados na caracterizaçăo... Full description
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Nessa obra, os princípios teóricos que regem a modelagem molecular foram aplicados na caracterizaçăo eletrônica do oligopeptídeo a3 e seus variantes (5Q,7Q)-a3. Inicialmente, os dipeptídeos lineares e neutros constituintes das biomoléculas mencionados foram modelados e posteriormente otimizados até uma estrutura de menor energia potencial e ângulos diedros adequados. No caso, tręs processos de otimizaçăo geométrica, baseados subsequentemente na teoria clássica newtoniana, na semi-empírica e na teoria do funcional da densidade (DFT), varreram a paisagem de energia de cada dipeptídeos na busca de uma estrutura de energia mínima ideal. Os confôrmeros ótimos foram descritos quanto ao potencial eletrostático, energia de sítio (ionizaçăo), orbitais de fronteira HOMO/HOMO-1 e termo de hopping. Um esquema de transporte eletrônico tight-binding foi executado para obtençăo dos padrőes corrente-voltagem (gráficos IxV) dos modelos em estudo. Os resultados obtidos podem fundamentar pesquisas experimentais com biossensores capazes de diagnosticar doenças a partir do perfil de condutividade elétrica das proteínas do paciente.

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About the book

Full name Modelagem molecular
Author Oliveira Jonas I N, Fulco Umberto L, Albuquerque Eudenilson L
Language Portuguese
Binding Book - Paperback
Date of issue 2015
Number of pages 84
EAN 9783639846058
ISBN 3639846052
Libristo code 09481852
Publishers Novas Edicoes Academicas
Weight 136
Dimensions 152 x 229 x 5

Categories

Mathematics & Science > Biology, life sciences > Biochemistry
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