MACHADO, NEILASATO, ERIKABORTOLETTO, DAIANALIMA, CASSIOZEZELL, DENISE M.MARTINHO, HERCULANO2021-09-062021-09-06MACHADO, NEILA; SATO, ERIKA; BORTOLETTO, DAIANA; LIMA, CASSIO; ZEZELL, DENISE M.; MARTINHO, HERCULANO. Computational models for light-tissue interactions: recent advances. In: SBFOTON INTERNATIONAL OPTICS AND PHOTONICS CONFERENCE, October 7-9, 2019, São Paulo, SP. <b>Abstract...</b> Piscataway, NJ, USA: IEEE, 2019. p. 26-26. Disponível em: http://repositorio.ipen.br/handle/123456789/32226.http://repositorio.ipen.br/handle/123456789/32226Computational simulations could be used as a tool to better understand how biochemical changes translate into structural changes that generate pathological states. By computational calculations, it is possible to obtain the vibrational spectrum of molecules and macromolecules. It is possible to verify which atoms or molecules contribute to the existence of each characteristic vibrational mode, identify and interpret the interactions between these modes, and associate these pieces of information to the pathological processes. In this work we will present recent advances from our group by using density functional theory (DFT) to model normal, inflammatory, and tumoral tissues in a minimalist way (100 atoms). Comparison with experimental data (vibrational spectroscopy data) will also be presented. Perspectives on using molecular dynamics on large models (> 60,000 atoms) will also be discussed.26-26openAccessResumo de eventos científicos0000-0001-7404-9606https://orcid.org/0000-0001-7404-9606