Výsledky vyhledávání - "Karinna Mendanha"

Modeling, energetic and structural analysis of peptide membranes formed by arginine and phenylalanine (R2F4R2) using fully atomistic molecular dynamics

Autor: Karinna Mendanha, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Publikováno v: Journal of Molecular Liquids. 367:120498

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::191cee6522fb85baaa5d5ff48df718c9
https://doi.org/10.1016/j.molliq.2022.120498

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Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)

Autor: Guilherme Colherinhas, Leonardo Bruno Assis Oliveira, Richard Costa Prado, Karinna Mendanha

Publikováno v: Journal of computational chemistryREFERENCES. 42(5)

In this article, we investigate the effects of the isoleucine (ILE)N amino acid chain growth, N = 1.0.6, the ILE conformational effect as well as the solvent presence on the electrical and magnetic spectroscopic properties when these compounds are in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5f3e5f3397f0c49ae35a223d6d89e50
https://pubmed.ncbi.nlm.nih.gov/33283895

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TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations

Autor: Richard Costa Prado, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas, Karinna Mendanha

Publikováno v: Chemical Physics Letters. 779:138876

We develop a study using Molecular Dynamics and DFT to investigate the absorption spectrum of (Thr)n in-water. Results of MD-simulations characterize the solute-solvent interaction and indicate that Coulomb energy shown an increase of 61.41% between

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::02a19b3becc708d542b17d5319e2ed98
https://doi.org/10.1016/j.cplett.2021.138876

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