Molecular dynamics simulations of a sodium octanoate micelle in aqueous solution

Jönsson, Bo; Edholm, Olle; Teleman, Olle

doi:10.1063/1.451122

Cited by 178 publications

(131 citation statements)

References 46 publications

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“…By the same time Sundaram et al reported molecular dynamic simulation of the drug norepiniphrine, demonstrating the possible ways of superposing a phenyl ring of a tricyclic antidepressant on the phenyl ring of norepinephrine [39]. Jonsson et al reported molecular dynamics simulations of a sodium octanoate micelle in aqueous solution which results agree perfectly with NMR measurements [40]. In 1988 the first simulation of a protein in explicit water is carried [41].…”

Section: Molecular Dynamic Studiessupporting

confidence: 73%

Self-Assembly Drugs: From Micelles to Nanomedicine

Messina¹,

Besada-Porto²,

Ruso

2014

CTMC

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Self-assembly has fascinated many scientists over the past few decades. Rapid advances and widespread interest in the study of this subject has led to the synthesis of an ever-increasing number of elegant and intricate functional structures with sizes that approach nano-and mesoscopic dimensions. Today, it has grown into a mature field of modern science whose interfaces with many disciplines have provided invaluable opportunities for crossing boundaries for scientists seeking to design novel molecular materials exhibiting unusual properties, and for researchers investigating the structure and function of biomolecules. Consequently, self-assembly transcends the traditional divisional boundaries of science and represents a highly interdisciplinary field including nanotechnology and nanomedicine. Basically, self-assembly focuses on a wide range of discrete molecules or molecular assemblies and uses physical transformations to achieve its goals. In this Review, we present a comprehensive overview of the advances in the field of drug self-assembly and discuss in detail the synthesis, self-assembly behavior, and physical properties as well as applications. We refer the reader to past reviews dealing with colloidal molecules and colloidal self-assembly. In the first part, we will discuss, compare, and link the various bioinformatic procedures: Molecular Dynamics and Quantitative Structure Activity Relationship. The second section deals with the self-assembly behavior in more detail, in which we focus on several experimental techniques, selected according to the depth of knowledge obtained. The last part will review the advances in drug-protein assembly. Nature provides many examples of proteins that form their substrate binding sites by bringing together the component pieces in a process of self-assembly. We will focus in the understanding of physical properties and applications developing thereof.

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Section: Molecular Dynamic Studiessupporting

confidence: 73%

Self-Assembly Drugs: From Micelles to Nanomedicine

Messina¹,

Besada-Porto²,

Ruso

2014

CTMC

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“…To provide a correct understanding of how these molecules behave, a description of surfactant aggregates at the molecular level is required. Simple molecular modeling software packages as well as more advanced Monte Carlo simulations [1,2] and molecular dynamics simulations [3][4][5] of surfactant micelles often provide valuable data, such as micelle diameter and aggregation number, which can be compared with those obtained by experimental methods. The aggregation number of surfactant micelles.…”

Section: Introductionmentioning

confidence: 99%

Determination of micelle aggregation numbers of alkyltrimethylammonium bromide and sodium dodecyl sulfate surfactants using time-resolved fluorescence quenching

2015

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Abstract:The time-resolved fluorescence quenching method was applied to determine the micelle aggregation number of cationic single-chain surfactants dodecyltrimethylammonium bromide (DTAB), cetyltrimethylammonium bromide (CTAB) and anionic surfactant sodium dodecyl sulfate (SDS). The concentration dependence of micelle aggregation number was found to be linear for all investigated surfactants in the concentration range 2-15 × the value of critical micelle concentration of the respective surfactant. The values of micelle aggregation number were found in the range 30-77. Different trends in the linear concentration dependence of micelle aggregation number were observed for cationic surfactants and for the anionic surfactant SDS. A small slope value was found for cationic surfactants, while the SDS micelle aggregation number concentration dependence showed significantly a larger slope value. The aggregation number increase with the increasing SDS concentration results in the micellar growth. Results from a simple analysis based on computer models of cationic and anionic surfactant molecules with dodecyl chains supports, the formation of intramicellar hydrogen bonding between surfactant molecules in SDS micelle shell.

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“…Thus, for example, the structural and dynamical properties of micellar solutions can be studied using molecular dynamics simulations. [10][11][12][13][14][15][16][17][18][19][20][21][22][23] From these simulations we can also learn about the molecular level structure and dynamics of water in charged environments and its interaction with such charged assemblies.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelle in Water: The Behavior of Water

et al. 2002

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Using a 5 ns explicit atom molecular dynamics simulation of a 60 monomer sodium dodecyl sulfate micellar system containing 7579 TIP3P water molecules, the behavior of water in different electrostatic environments was examined. Structural evaluation of the system revealed that penetration of water molecules into the micelle was restricted to the headgroup region, leaving a 12 Å water-free hydrocarbon core. Water molecules near the headgroup exhibit a distortion of the water-water hydrogen bonding network due to headgroup oxygenwater hydrogen bond formation. The dynamic implications of this distortion are manifested in the decay of the dipole autocorrelation function, Φ(t) and translational diffusion coefficient. We observe that while the translational diffusion coefficient of water molecules in the first solvation shell of the micelle is reduced by less than a half of its value in bulk water, the slow component of the reorientational correlation function is slowed by one or two orders of magnitude.

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Molecular dynamics simulations of a sodium octanoate micelle in aqueous solution

Cited by 178 publications

References 46 publications

Self-Assembly Drugs: From Micelles to Nanomedicine

Self-Assembly Drugs: From Micelles to Nanomedicine

Determination of micelle aggregation numbers of alkyltrimethylammonium bromide and sodium dodecyl sulfate surfactants using time-resolved fluorescence quenching

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelle in Water: The Behavior of Water

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