Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Lucas Miguel Pereira Souza"'
Autor:
Rayla Kelly Magalhães Costa, Lucas Miguel Pereira Souza, Rudielson Santos Silva, Felipe Rodrigues Souza, André Silva Pimentel
The octanol-water partition coefficient of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) was investigated using atomistic molecular dynamics simulations via thermodynamic integration and multistate Bennett acceptance ratio methods. The GAFF
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8dcaec7c9c96cca7084ae3a5e00eaf6c
Autor:
Giulia Kassab, Johan Sebastian Diaz Tovar, Lucas Miguel Pereira Souza, Rayla Kelly Magalhães Costa, Rudielson Santos Silva, André Silva Pimentel, Cristina Kurachi, Vanderlei Salvador Bagnato
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
In the context of the rapid increase of antibiotic-resistant infections, in particular of pneumonia, antimicrobial photodynamic therapy (aPDT), the microbiological application of photodynamic therapy (PDT), comes in as a promising treatment alternati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f90026aa382ddc1bd63d8ef31828a02d
https://pubmed.ncbi.nlm.nih.gov/35696565
https://pubmed.ncbi.nlm.nih.gov/35696565
Publikováno v:
Journal of Chemical Information and Modeling. 60:5881-5884
This viewpoint intends to show recent open issues of using coarse grained models in molecular dynamics simulation. It reviews the current knowledge of the comparison between experimental and simulation data of structural and physical chemical propert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1293d7f27961ab2bb21125aae445e583
https://doi.org/10.1021/acs.jcim.0c01265
https://doi.org/10.1021/acs.jcim.0c01265
Autor:
Franccesca Fornasier, Lucas Miguel Pereira Souza, André S. Pimentel, Franceline Reynaud, Felipe Rodrigues de Souza
Publikováno v:
Journal of Chemical Information and Modeling. 60:569-577
The lipophilicity of cholesterol was investigated by using coarse-grained molecular dynamics and umbrella sampling. The previous coarse-grained cholesterol models in the literature are more hydrophobic than our model. The Gibbs free energy of transfe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da31d799051acddc8cd271916d805fd9
https://doi.org/10.1021/acs.jcim.9b00830
https://doi.org/10.1021/acs.jcim.9b00830
Autor:
Lucas Miguel Pereira Souza, Mariana Camacho Lima, Luiz Filipe Silva Bezerra, André Silva Pimentel
Publikováno v:
Chemical Physics. 563:111704
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9c92de1950b07d026d275e6dc0eb338
https://doi.org/10.1016/j.chemphys.2022.111704
https://doi.org/10.1016/j.chemphys.2022.111704
Autor:
Lohaine F. Guimaraes, Lucas Miguel Pereira Souza, André S. Pimentel, Talita A. Ribeiro, Carlos A. G. Soares, Alan Messala de Aguiar Britto, Jéssica Cavaleiro, Osvaldo N. Oliveira, Nataly Redua, Cleber Bonfim Barreto, Erik Machado-Ferreira, Paulo H. S. Picciani
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
A series of precursors for bioactive paraconic acids (PA) were synthesized and their cytotoxicity assessed on human cells in vitro. Two amphiphilic nitro-containing precursors, Nitro-C15-EED and the butanolide Nitro-C12-GBL, were cytotoxic at the mic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::859bed9bde3c8e623b77f28ffcef7853
Publikováno v:
Biochemical pharmacology. 164
As an organ system, the lung has unique advantages and disadvantages for localized drug delivery. Its direct contact with the external environment allows for the upper airways to be easily accessible to intrapulmonary delivery. However, its complex b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4912ef0b3df4176c5c24a9f1c8e2158
https://pubmed.ncbi.nlm.nih.gov/30928674
https://pubmed.ncbi.nlm.nih.gov/30928674
Publikováno v:
Journal of Molecular Liquids. 319:114132
The tuning of DPPC coarse grained models was successfully investigated using coarse grained molecular dynamics simulation and umbrella sampling. The octanol-water partition coefficient was measured with the slow stirring method in order to use it as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95f82a6b9a96c9b37bea3c3b8caecbd5
https://doi.org/10.1016/j.molliq.2020.114132
https://doi.org/10.1016/j.molliq.2020.114132
Autor:
J.B. Nascimento, André S. Pimentel, A.A. Malfatti-Gasperini, Felipe Rodrigues de Souza, Lucas Miguel Pereira Souza, Franccesca Fornasier, M.P. Peñafiel
Publikováno v:
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 584:124024
The interaction of naringin and naringenin with DPPC monolayer at the air-water interface was investigated by coarse grained molecular dynamics and grazing incidence X-ray off-specular scattering (GIXOS). By molecular dynamics, we found that the DPPC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d9c6364e202fc63bd48d0d6037d8863
https://doi.org/10.1016/j.colsurfa.2019.124024
https://doi.org/10.1016/j.colsurfa.2019.124024
Autor:
Ricardo Bicca de Alencastro, André S. Pimentel, Felipe Rodrigues de Souza, Pat Forgione, Lucas Miguel Pereira Souza, Tanos C. C. França, Leonardo da Costa Bastos, Teobaldo Cuya
Publikováno v:
Journal of biomolecular structuredynamics. 37(5)
The three devastating pandemics of plague that humanity faced in the Middle Ages had a great impact on the European population and endorsed the causing agent of plague, the gram-negative bacillus Y...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b573c189974c7ad4fd41c7cc4e8aa2a1
https://pubmed.ncbi.nlm.nih.gov/29542379
https://pubmed.ncbi.nlm.nih.gov/29542379