Dinâmica molecular: teoria e aplicações em planejamento de fármacos
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Keywords

dinâmica molecular
campo de força
planejamento de fármacos
atividade anti-HIV

How to Cite

Namba, A. M., da Silva, V. B., & da Silva, C. H. T. de P. (2008). Dinâmica molecular: teoria e aplicações em planejamento de fármacos. Eclética Química, 33(4), 13–23. https://doi.org/10.26850/1678-4618eqj.v33.4.2008.p13-23

Abstract

Dinâmica Molecular (DM) é uma ferramenta computacional poderosa usada em Química Medicinal para o planejamento racional de fármacos. DM é uma extensão da Mecânica Molecular, onde o comportamento dinâmico de um sistema molecular é simulado através da integração numérica das equações de movimento. Esta técnica tem sido usada extensivamente para auxiliar e complementar o planejamento de novos ligantes de um alvo terapêutico, bem como estimar a sua potência. Este artigo enfoca a teoria básica da DM clássica e suas importantes aplicações no planejamento racional de potenciais compostos bioativos, particularmente compostos com atividade anti-HIV.

https://doi.org/10.26850/1678-4618eqj.v33.4.2008.p13-23
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