Two-dimensional classification of amphiphilic monomers based on interfacial and partitioning properties. 2. Amino acids and amino acid residues

Okhapkin, Ivan M.; Askadskii, А.A.; Марков, В. А.; Махаева, Е. Е.; Khokhlov, Alexei R.

doi:10.1007/s00396-005-1447-6

Cited by 31 publications

(11 citation statements)

References 8 publications

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“…[28,29] Later, the offered two-dimensional scale of the amphiphilicity was successfully used by Okhapkin and coauthors for the estimation of the properties of amino acid residues of proteins. [30] These experiments confirmed the universality of the method for the evaluation of the amphiphilicity of various organic substances, and confirmed prospects for the offered approach for the understanding of the relation of the composition of natural proteins with their unique thermosensitive properties.…”

Section: Introductionsupporting

confidence: 56%

Study of amphiphilic properties of amine- and oligo(ethylene glycol)-containing (meth)acrylic monomers

Казанцев

Каморин

Orekhov

et al. 2015

Designed Monomers and Polymers

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The two-dimensional classification was applied to the estimation of hydrophilic-hydrophobic properties of four aminecontaining (meth)acrylic monomers, 2-hydroxyethyl methacrylate, and four oligo(ethylene glycol) methacrylates of various degrees of the ethoxylation. For the monomers, the standard free energy of partition between water and organic phase and standard free energy of adsorption of monomers at the interface were determined in hexane/water systems. Based on the standard free energy of partition and standard free energy of adsorption amphiphilic properties of the monomers were evaluated in terms of the two-dimensional diagram. The monomers were divided into three groups with respect to the position of the monomers in the diagram. These positions are connected with the nature of the substances. The classification allows estimating of monomers partition between interfaces or bulk phases in systems with developed interfaces.

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Section: Introductionsupporting

confidence: 56%

Study of amphiphilic properties of amine- and oligo(ethylene glycol)-containing (meth)acrylic monomers

Казанцев

Каморин

Orekhov

et al. 2015

Designed Monomers and Polymers

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“…74, we have built a two-dimensional diagram of molecules affinities to the bulk water phase and watervapor interface (Fig. 6).…”

Section: Quantitative Resultsmentioning

confidence: 99%

Free energy profiles of amino acid side chain analogs near water‐vapor interface obtained via MD simulations

et al. 2009

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Solvation of 13 neutral amino acid side chain analogs at water-vapor interface was studied by computing high precision free energy profiles of the molecules across the interface using molecular dynamics (MD) simulations. The SPC water model (Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., Hermans, P. A. K. J., Dixon, R., Cornell, W., Fox, T., Chipot, C., Pohorille, A. In: Wilkinson, A., Weiner, P. and van Gunsteren, W. F. editors. Intermolecular Forces, 1981, 3, 331) and OPLS-AA (Jorgensen et al., J Am Chem Soc, 1996, 118, 11225) potential parameter sets were used. A rigorous approach for the computation of high precision free energy profiles at water-vapor interface using constraint force technique is implemented. Methodology of obtaining high precision potential of mean force (PMF) profiles free of simulation artifacts in MD simulations is outlined and discussed. The accuracy of the calculations is examined by comparing the hydration free energies of studied solutes obtained from PMF calculations and separately using Bennett acceptance ratio technique by decoupling solvent-solute interactions in the bulk. All molecules exhibit a free energy minimum at interface. No significant desolvation barrier is observed for any of the studied species. Adsorption energies for studied molecules at water-vapor interface are estimated and compared with experimental observations. We find that for modeled neutral compounds pronounced surface influence on solute solvation vanishes already at 6-7 A behind the water surface as the solvation free energy approaches the bulk value. The possibility of force field refinement using adsorption free energies is outlined.

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“…In a mixture of oil- and water-type solvents, such monomers are concentrated at the interface rather than in the bulk, revealing surface activity. Monomers of synthetic polymers and amino acid residues were classified based on their interfacial and partitioning properties for a hexane/water mixture. , A simple model of a macromolecule with dumbbell monomer units consisting of hydrophobic and hydrophilic beads was suggested to analyze polymer conformations in computer simulations …”

Section: Introductionmentioning

confidence: 99%

Self-Assembly into Strands in Amphiphilic Polymer Brushes

et al. 2016

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The self-assembly of amphiphilic macromolecules end-grafted to a plane surface is studied using mean-field theory and computer simulations. Chain backbones are built from hydrophobic groups, whereas side groups are hydrophilic. The brush is immersed in a solvent, which can be good or poor, but on average is not far from θ conditions. It is demonstrated that the strong amphiphilicity of macromolecules at a monomer unit level leads to their self-assembly into a system of strands with a 2D hexagonal order in a cross-section parallel to the grafting plane. The structure period is determined by the length of side groups. In theory, this effect is explained by the orientation of strongly amphiphilic monomer units at a strand/solvent boundary that leads to an effective negative contribution to the surface tension. Computer simulations with molecular dynamics (MD) are used for a detailed study of the local brush structure. The aggregation number of strands grows with the increase of the grafting density and side group length.

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Two-dimensional classification of amphiphilic monomers based on interfacial and partitioning properties. 2. Amino acids and amino acid residues

Cited by 31 publications

References 8 publications

Study of amphiphilic properties of amine- and oligo(ethylene glycol)-containing (meth)acrylic monomers

Study of amphiphilic properties of amine- and oligo(ethylene glycol)-containing (meth)acrylic monomers

Free energy profiles of amino acid side chain analogs near water‐vapor interface obtained via MD simulations

Self-Assembly into Strands in Amphiphilic Polymer Brushes

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