Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Rodolfo D. Porasso"'
Publikováno v:
Papers in Physics, Vol 4 (2012)
With the aim of establishing a criterion for identifying when a lipid bilayer has reached steady state using the molecular dynamics simulation technique, lipid bilayers of different composition in their liquid crystalline phase were simulated in aque
Externí odkaz:
https://doaj.org/article/5ce1238475244e6186803681410c34fa
Publikováno v:
The Journal of Physical Chemistry B. 125:184-192
In this work, molecular dynamics simulations were applied to investigate the influence of lipid composition of the model membrane on the insertion of glyphosate (in its charged state, GLYP2-). The profiles of free energy, entropy and enthalpy were ob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca76a264e3e9f73020a89c8e07bf6639
https://doi.org/10.1021/acs.jpcb.0c09561
https://doi.org/10.1021/acs.jpcb.0c09561
Publikováno v:
The journal of physical chemistry. B. 126(9)
In this work, the free energy change in the process of transferring ibuprofenate from the bulk solution to the center of a model of the dipalmitoylphosphatidylcholine bilayer at different NaCl concentrations was calculated. Two minima were found in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::004d53131edf03a3c073ac6166add63b
https://pubmed.ncbi.nlm.nih.gov/35226503
https://pubmed.ncbi.nlm.nih.gov/35226503
Pseudorotaxane formation affected by stereo-electronic effects. A theoretical and experimental study
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(3)
We report a theoretical and experimental study on different complexes of pseudorotaxanes possessing pyridine axles. In order to evaluate the stereo-electronic effects of the methyl substituents in the pyridine ring, complexes with different substitut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b41f1745a50bf1c5955d93a4d9e52532
https://pubmed.ncbi.nlm.nih.gov/34981083
https://pubmed.ncbi.nlm.nih.gov/34981083
Publikováno v:
The Journal of Physical Chemistry B. 120:3000-3011
The inclusion complexes formed by chalcone and 2′,4′-dihydroxychalcone with β-cyclodextrin have been studied combining experimental (phase solubility diagrams, Fourier transform infrared spectroscopy) and molecular modeling (molecular dynamics,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::000de79b5bfdae202bae950ef6669059
https://doi.org/10.1021/acs.jpcb.5b11317
https://doi.org/10.1021/acs.jpcb.5b11317
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Carnitine Palmitoyltransferase 1A (CPT 1A) is an enzyme anchored to the outer mitochondrial membrane (OMM), where it regulates the passage of fatty acids into the mitochondria and intervenes in the process of β-oxidation of long-chain fatty acids. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eec232455f1fbf8c71006acfd52c31d8
https://doi.org/10.1016/j.bbamem.2019.183094
https://doi.org/10.1016/j.bbamem.2019.183094
Publikováno v:
Chemistry and physics of lipids. 213
Extensive molecular dynamics simulations have been performed to study the effect of glyphosate (in their neutral and charged forms, GLYP and GLYP 2− , respectively) on fully hydrated DiPalmitoylPhosphatidylCholine (DPPC) lipid bilayer. First, we ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a94ebb6dc0278d5d93d7a46a723953d4
https://pubmed.ncbi.nlm.nih.gov/29684323
https://pubmed.ncbi.nlm.nih.gov/29684323
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Coarse-grained simulation schemes are increasingly gaining popularity in the scientific community because of the significant speed up granted, allowing a considerable expansion of the accessible time and size scales accessible to molecular simulation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d22c73c39c0b48a6b24275fafc28cd5f
http://link.springer.com/10.1007/s00894-017-3426-5
http://link.springer.com/10.1007/s00894-017-3426-5
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Antimicrobial peptides form part of the immune system as protection against the action of external pathogens. The differences that exist between mammalian and microbial cell membrane architecturesare key aspects of the ability of these peptides to di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::249bee91047904a8a153575c4d0736b2
https://doi.org/10.1039/c4cp02537g
https://doi.org/10.1039/c4cp02537g
Publikováno v:
Colloids and Surfaces B: Biointerfaces. 73:42-50
A molecular dynamics simulation study of the steady and dynamic properties of an asymmetric phospholipid bilayer was carried out in the presence of sodium or calcium ions. The asymmetric lipid bilayer was seen to resemble a cellular membrane of an eu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19d0c6e4586cbf1f796adfd708e9e88d
https://doi.org/10.1016/j.colsurfb.2009.04.028
https://doi.org/10.1016/j.colsurfb.2009.04.028