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Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Electrostatic Interactions Are Not Sufficient to Account for Chitosan Bioactivity
(AMER CHEMICAL SOC, 2010)
Recent studies involving chitosan interacting with phospholipid monolayers that mimic cell membranes have brought molecular-level evidence for some of the physiological actions of chitosan, as in removing a protein from ...
An improved proximity force approximation for electrostatics
(Academic Press Inc Elsevier Science, 2012-08)
A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated ...
Understanding the role of electrostatic interactions on the association of 5-fluorouracil to chitosan-TPP nanoparticles
(2022-05-05)
Judicious design strategies should be considered powerful tools to better control the properties of chitosan (CS) and tripolyphosphate (TPP) particles. This study focused on understanding the role of the charge properties ...
Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature
(Springer, 2017-09)
We study the potential of mean force for pairs of parallel flat surfaces with attractive electrostatic interactions by employing model systems functionalized with different charged, hydrophobic and hydrophilic groups.We ...
The interfacial properties of the peptide Polybia-MP1 and its interaction with DPPC are modulated by lateral electrostatic attractions
(Elsevier Science, 2016-02)
Polybia-MP1 (IDWKKLLDAAKQIL-NH2), extracted from the Brazilian wasp Polybia paulista, exhibits a broad-spectrum bactericidal activity without being hemolytic and cytotoxic. In the present study, we analyzed the surface ...
Electrostatic Unfolding and Interactions of Albumin Driven by pH Changes: A Molecular Dynamics Study
(American Chemical Society, 2014-01)
A better understanding of protein aggregation is bound to translate into<br />critical advances in several areas, including the treatment of misfolded protein disorders and the development of self-assembling biomaterials ...
The interfacial properties of the peptide Polybia-MP1 and its interaction with DPPC are modulated by lateral electrostatic attractions
(2016-02-01)
Polybia-MP1 (IDWKKLLDAAKQIL-NH2), extracted from the Brazilian wasp Polybia paulista, exhibits a broad-spectrum bactericidal activity without being hemolytic and cytotoxic. In the present study, we analyzed the surface ...
Strategies for exploring electrostatic and nonelectrostatic contributions to the interaction of helical antimicrobial peptides with model membranes
(2016-01-01)
Linear antimicrobial peptides, short sequences up to 50 amino acids, rich in basic and hydrophobic residues, are able to form an amphipathic helix when adsorbed onto lipid membranes. Thanks to these characteristics they ...