The Experts below are selected from a list of 11082 Experts worldwide ranked by ideXlab platform
Mert Atilhan - One of the best experts on this subject based on the ideXlab platform.
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Intermolecular Forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures
Elsevier, 2020Co-Authors: Alcalde García, Rafael T., Mert Atilhan, Aparicio Martínez SantiagoAbstract:The characteristics of Intermolecular Forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures were studied in the full composition range using a combined experimental and theoretical approach. Molecular clusters were used to model the short-range interactions between the ionic liquid and the primary alcohol, studied using density functional theory calculations, inferring preferred interaction sites, strength of interactions and topological characteristics of Intermolecular Forces. Dynamic viscosity and refraction index were measured as a function of mixture composition and temperature and analysed in terms of evolution of Intermolecular Forces. Raman IR studies were carried out and the analysis of selected spectral regions allowed to characterize hydrogen bonding evolution for all the possible interacting sites.Junta de Castilla y León (Spain, project BU324U14
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Intermolecular Forces in pyrrolidones 1 2 alkanediol liquid mixtures
Journal of Molecular Liquids, 2020Co-Authors: Jose L Trenzado, Rafael Alcalde, Mert Atilhan, Sara Rozas, Santiago AparicioAbstract:Abstract The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideality and their relationships with types and extension of hydrogen bonding. The theoretical study using both quantum chemistry and classical molecular dynamics simulations provided a nanoscopic characterization of the mixed fluids and for the Intermolecular Forces in terms of homo and heteroassociations. The reported results allowed to characterize lactam–containing liquid mixtures in multiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.
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Intermolecular Forces in 1 butyl 3 methylimidazolium bis trifluoromethylsulfonyl imide ethanol mixtures
Journal of Molecular Liquids, 2018Co-Authors: Rafael Alcalde, Mert Atilhan, Santiago AparicioAbstract:Abstract The characteristics of Intermolecular Forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures were studied in the full composition range using a combined experimental and theoretical approach. Molecular clusters were used to model the short-range interactions between the ionic liquid and the primary alcohol, studied using density functional theory calculations, inferring preferred interaction sites, strength of interactions and topological characteristics of Intermolecular Forces. Dynamic viscosity and refraction index were measured as a function of mixture composition and temperature and analysed in terms of evolution of Intermolecular Forces. Raman IR studies were carried out and the analysis of selected spectral regions allowed to characterize hydrogen bonding evolution for all the possible interacting sites.
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Insights into Glycol Ether–Alkanol Mixtures from a Combined Experimental and Theoretical Approach
2017Co-Authors: Rafael Alcalde, Mert Atilhan, Alberto Gutiérrez, José Luis Trenzado, Santiago AparicioAbstract:The binary liquid mixtures of glycol ethers (glymes) + 1-alkanol were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics, and Intermolecular Forces were determined using density functional theory and classical molecular dynamics methods. The macroscopic behavior was studied though the measurement of relevant physicochemical properties and Raman IR studies. The changes in Intermolecular Forces with mixture composition, temperature, and the effects from the types of glymes as well as 1-alkanols were considered. Hydrogen bonding in the mixed fluids, its changes upon mixing, and mixture composition showed a large effect on fluids’ structure and determined most of the fluids’ properties together with the presence of hydrophobic domains from long 1-alkanols
Jason E Derouchey - One of the best experts on this subject based on the ideXlab platform.
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Intermolecular Forces between low generation pamam dendrimer condensed dna helices role of cation architecture
Soft Matter, 2014Co-Authors: Sean Parkin, Jason E DeroucheyAbstract:In recent years, dendriplexes, complexes of cationic dendrimers with DNA, have become attractive DNA delivery vehicles due to their well-defined chemistries. To better understand the nature of the Forces condensing dendriplexes, we studied low generation poly(amidoamine) (PAMAM) dendrimer–DNA complexes and compared them to comparably charged linear arginine peptides. Using osmotic stress coupled with X-ray scattering, we have investigated the effect of molecular chain architecture on DNA–DNA Intermolecular Forces that determine the net attraction and equilibrium interhelical distance within these polycation condensed DNA arrays. In order to compact DNA, linear cations are believed to bind in DNA grooves and to interact with the phosphate backbone of apposing helices. We have previously shown a length dependent attraction resulting in higher packaging densities with increasing charge for linear cations. Hyperbranched polycations, such as polycationic dendrimers, presumably would not be able to bind to DNA and correlate their charges in the same manner as linear cations. We show that attractive and repulsive force amplitudes in PAMAM–DNA assemblies display significantly different trends than comparably charged linear arginines resulting in lower DNA packaging densities with increasing PAMAM generation. The salt and pH dependencies of packaging in PAMAM dendrimer–DNA and linear arginine–DNA complexes were also investigated. Significant differences in the force curve behaviour and salt and pH sensitivities suggest that different binding modes may be present in DNA condensed by dendrimers when compared to linear polycations.
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role of amino acid insertions on Intermolecular Forces between arginine peptide condensed dna helices implications for protamine dna packaging in sperm
Biophysical Journal, 2012Co-Authors: Jason E Derouchey, Donald C RauAbstract:In spermatogenesis, chromatin histones are replaced by arginine-rich protamines to densely compact DNA in sperm heads. Tight packaging is considered necessary to protect the DNA from damage. We have previously observed that the net attraction between salmon protamine condensed DNA helices was much smaller for DNA condensed by the equivalent homo-arginine peptide. We hypothesized that this is caused by the neutral amino acids present in protamines. To better understand the nature of the Forces condensing protamine-DNA assemblies and their dependence on amino acid content, the effect of neutral and negatively charged amino acids on DNA-DNA Intermolecular Forces was studied using model peptides containing six arginines. The component attractive and repulsive Forces that determine the net attraction and equilibrium interhelical distance have been determined by the osmotic stress technique coupled with x-ray scattering as a function of the chemistry, position, and number of the amino acid inserted. Neutral amino acids inserted into hexa-arginine increase the short-range repulsion; while only slightly decreasing the longer-ranged attraction. The decrease in net attraction between salmon protamine condensed helices compared with arginine homopeptides can be well explained by amino acid content alone. Inserting a negatively charged amino acid into hexa-arginine dramatically weakens the net attraction. Both these observation have biological implications for protamine-DNA packaging in sperm heads.
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role of amino acid insertions on Intermolecular Forces between arginine peptide condensed dna helices implications for protamine dna packaging in sperm
Journal of Biological Chemistry, 2011Co-Authors: Jason E Derouchey, Donald C RauAbstract:In spermatogenesis, chromatin histones are replaced by arginine-rich protamines to densely compact DNA in sperm heads. Tight packaging is considered necessary to protect the DNA from damage. To better understand the nature of the Forces condensing protamine-DNA assemblies and their dependence on amino acid content, the effect of neutral and negatively charged amino acids on DNA-DNA Intermolecular Forces was studied using model peptides containing six arginines. We have previously observed that the neutral amino acids in salmon protamine decrease the net attraction between protamine-DNA helices compared with the equivalent homo-arginine peptide. Using osmotic stress coupled with x-ray scattering, we have investigated the component attractive and repulsive Forces that determine the net attraction and equilibrium interhelical distance as a function of the chemistry, position, and number of the amino acid inserted. Neutral amino acids inserted into hexa-arginine increase the short range repulsion while only slightly affecting longer range attraction. The amino acid content alone of salmon protamine is enough to rationalize the Forces that package DNA in sperm heads. Inserting a negatively charged amino acid into hexa-arginine dramatically weakens the net attraction. Both of these observations have biological implications for protamine-DNA packaging in sperm heads.
Donald C Rau - One of the best experts on this subject based on the ideXlab platform.
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role of amino acid insertions on Intermolecular Forces between arginine peptide condensed dna helices implications for protamine dna packaging in sperm
Biophysical Journal, 2012Co-Authors: Jason E Derouchey, Donald C RauAbstract:In spermatogenesis, chromatin histones are replaced by arginine-rich protamines to densely compact DNA in sperm heads. Tight packaging is considered necessary to protect the DNA from damage. We have previously observed that the net attraction between salmon protamine condensed DNA helices was much smaller for DNA condensed by the equivalent homo-arginine peptide. We hypothesized that this is caused by the neutral amino acids present in protamines. To better understand the nature of the Forces condensing protamine-DNA assemblies and their dependence on amino acid content, the effect of neutral and negatively charged amino acids on DNA-DNA Intermolecular Forces was studied using model peptides containing six arginines. The component attractive and repulsive Forces that determine the net attraction and equilibrium interhelical distance have been determined by the osmotic stress technique coupled with x-ray scattering as a function of the chemistry, position, and number of the amino acid inserted. Neutral amino acids inserted into hexa-arginine increase the short-range repulsion; while only slightly decreasing the longer-ranged attraction. The decrease in net attraction between salmon protamine condensed helices compared with arginine homopeptides can be well explained by amino acid content alone. Inserting a negatively charged amino acid into hexa-arginine dramatically weakens the net attraction. Both these observation have biological implications for protamine-DNA packaging in sperm heads.
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role of amino acid insertions on Intermolecular Forces between arginine peptide condensed dna helices implications for protamine dna packaging in sperm
Journal of Biological Chemistry, 2011Co-Authors: Jason E Derouchey, Donald C RauAbstract:In spermatogenesis, chromatin histones are replaced by arginine-rich protamines to densely compact DNA in sperm heads. Tight packaging is considered necessary to protect the DNA from damage. To better understand the nature of the Forces condensing protamine-DNA assemblies and their dependence on amino acid content, the effect of neutral and negatively charged amino acids on DNA-DNA Intermolecular Forces was studied using model peptides containing six arginines. We have previously observed that the neutral amino acids in salmon protamine decrease the net attraction between protamine-DNA helices compared with the equivalent homo-arginine peptide. Using osmotic stress coupled with x-ray scattering, we have investigated the component attractive and repulsive Forces that determine the net attraction and equilibrium interhelical distance as a function of the chemistry, position, and number of the amino acid inserted. Neutral amino acids inserted into hexa-arginine increase the short range repulsion while only slightly affecting longer range attraction. The amino acid content alone of salmon protamine is enough to rationalize the Forces that package DNA in sperm heads. Inserting a negatively charged amino acid into hexa-arginine dramatically weakens the net attraction. Both of these observations have biological implications for protamine-DNA packaging in sperm heads.
Santiago Aparicio - One of the best experts on this subject based on the ideXlab platform.
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Intermolecular Forces in pyrrolidones 1 2 alkanediol liquid mixtures
Journal of Molecular Liquids, 2020Co-Authors: Jose L Trenzado, Rafael Alcalde, Mert Atilhan, Sara Rozas, Santiago AparicioAbstract:Abstract The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideality and their relationships with types and extension of hydrogen bonding. The theoretical study using both quantum chemistry and classical molecular dynamics simulations provided a nanoscopic characterization of the mixed fluids and for the Intermolecular Forces in terms of homo and heteroassociations. The reported results allowed to characterize lactam–containing liquid mixtures in multiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.
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Intermolecular Forces in 1 butyl 3 methylimidazolium bis trifluoromethylsulfonyl imide ethanol mixtures
Journal of Molecular Liquids, 2018Co-Authors: Rafael Alcalde, Mert Atilhan, Santiago AparicioAbstract:Abstract The characteristics of Intermolecular Forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures were studied in the full composition range using a combined experimental and theoretical approach. Molecular clusters were used to model the short-range interactions between the ionic liquid and the primary alcohol, studied using density functional theory calculations, inferring preferred interaction sites, strength of interactions and topological characteristics of Intermolecular Forces. Dynamic viscosity and refraction index were measured as a function of mixture composition and temperature and analysed in terms of evolution of Intermolecular Forces. Raman IR studies were carried out and the analysis of selected spectral regions allowed to characterize hydrogen bonding evolution for all the possible interacting sites.
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Insights into Glycol Ether–Alkanol Mixtures from a Combined Experimental and Theoretical Approach
2017Co-Authors: Rafael Alcalde, Mert Atilhan, Alberto Gutiérrez, José Luis Trenzado, Santiago AparicioAbstract:The binary liquid mixtures of glycol ethers (glymes) + 1-alkanol were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics, and Intermolecular Forces were determined using density functional theory and classical molecular dynamics methods. The macroscopic behavior was studied though the measurement of relevant physicochemical properties and Raman IR studies. The changes in Intermolecular Forces with mixture composition, temperature, and the effects from the types of glymes as well as 1-alkanols were considered. Hydrogen bonding in the mixed fluids, its changes upon mixing, and mixture composition showed a large effect on fluids’ structure and determined most of the fluids’ properties together with the presence of hydrophobic domains from long 1-alkanols
Rafael Alcalde - One of the best experts on this subject based on the ideXlab platform.
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Intermolecular Forces in pyrrolidones 1 2 alkanediol liquid mixtures
Journal of Molecular Liquids, 2020Co-Authors: Jose L Trenzado, Rafael Alcalde, Mert Atilhan, Sara Rozas, Santiago AparicioAbstract:Abstract The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideality and their relationships with types and extension of hydrogen bonding. The theoretical study using both quantum chemistry and classical molecular dynamics simulations provided a nanoscopic characterization of the mixed fluids and for the Intermolecular Forces in terms of homo and heteroassociations. The reported results allowed to characterize lactam–containing liquid mixtures in multiscale approach, thus inferring the properties of these systems and their relationships with their solvency capacity.
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Intermolecular Forces in 1 butyl 3 methylimidazolium bis trifluoromethylsulfonyl imide ethanol mixtures
Journal of Molecular Liquids, 2018Co-Authors: Rafael Alcalde, Mert Atilhan, Santiago AparicioAbstract:Abstract The characteristics of Intermolecular Forces in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + ethanol mixtures were studied in the full composition range using a combined experimental and theoretical approach. Molecular clusters were used to model the short-range interactions between the ionic liquid and the primary alcohol, studied using density functional theory calculations, inferring preferred interaction sites, strength of interactions and topological characteristics of Intermolecular Forces. Dynamic viscosity and refraction index were measured as a function of mixture composition and temperature and analysed in terms of evolution of Intermolecular Forces. Raman IR studies were carried out and the analysis of selected spectral regions allowed to characterize hydrogen bonding evolution for all the possible interacting sites.
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Insights into Glycol Ether–Alkanol Mixtures from a Combined Experimental and Theoretical Approach
2017Co-Authors: Rafael Alcalde, Mert Atilhan, Alberto Gutiérrez, José Luis Trenzado, Santiago AparicioAbstract:The binary liquid mixtures of glycol ethers (glymes) + 1-alkanol were characterized from the microscopic and macroscopic viewpoints through a combined experimental and theoretical study. Structuring, dynamics, and Intermolecular Forces were determined using density functional theory and classical molecular dynamics methods. The macroscopic behavior was studied though the measurement of relevant physicochemical properties and Raman IR studies. The changes in Intermolecular Forces with mixture composition, temperature, and the effects from the types of glymes as well as 1-alkanols were considered. Hydrogen bonding in the mixed fluids, its changes upon mixing, and mixture composition showed a large effect on fluids’ structure and determined most of the fluids’ properties together with the presence of hydrophobic domains from long 1-alkanols
