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Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
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Prithvi Raj Pandey
Veröffentlicht/Copyright:
8. Februar 2016
Abstract
Sophorolipids contain hydrophilic head groups at the ends of a long hydrophobic tail. As a result, sophorolipids can self assemble into variety of structures in water. Atomistic self assembly simulations of sophorolipids are performed in water. Two sophorolipids, oleic acid sophorolipid and linolenic acid sophorolipid, differing in number of double bonds in the hydrophobic tail are considered for this study. Long time self assembly simulations are performed considering 1:3 lipid to water ratio by weight for both oleic and linolenic acid sophorolipids. In addition to 1:3 ratio, long time self assembly simulations are also performed with 1:1 and 1:2 ratios for linolenic acid sophorolipids. Distinctions in structural arrangements of sophorolipid molecules in the self assembled configuration for all the systems are investigated. The present study aims to provide structural insight into the different self assembled configurations of sophorolipids in water.
Received: 2015-10-21
Accepted: 2016-1-14
Published Online: 2016-2-8
Published in Print: 2016-5-28
©2016 Walter de Gruyter Berlin/Boston
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Artikel in diesem Heft
- Frontmatter
- Preface
- Congratulations to Michael Springborg
- Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
- Construction of Constrained Dipole Oscillator Strength Distributions
- Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
- An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
- Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
- Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
- Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
- Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
- The VES Hypothesis and Protein Conformational Changes
- Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
- A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
- Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
- Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
- The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
- Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
- Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
- Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
- Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
- Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
- Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
- Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
- Diversity Characterization of Binary Clusters by Means of a Generalized Distance
- First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
- The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
- Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
- Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
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- Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
Schlagwörter für diesen Artikel
Self Assembly;
Sophorolipids;
MD Simulation;
United Atom Force Field
Artikel in diesem Heft
- Frontmatter
- Preface
- Congratulations to Michael Springborg
- Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
- Construction of Constrained Dipole Oscillator Strength Distributions
- Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
- An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
- Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
- Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
- Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
- Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
- The VES Hypothesis and Protein Conformational Changes
- Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
- A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
- Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
- Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
- The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
- Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
- Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
- Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
- Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
- Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
- Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
- Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
- Diversity Characterization of Binary Clusters by Means of a Generalized Distance
- First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
- The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
- Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
- Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
- Temperature Dependence of Stability of Copper Clusters
- Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
