Molecular Dynamics and Aggregation Behavior in Aqueous Polymer-Drug Model Systems by Hans Evertsson

Cover of: Molecular Dynamics and Aggregation Behavior in Aqueous Polymer-Drug Model Systems | Hans Evertsson

Published by Uppsala Universitet .

Written in English

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  • Chemistry - General,
  • Pharmacology,
  • Pharmacy,
  • Medical

Edition Notes

Book details

SeriesComprehensive Summaries of Uppsala Dissertations from the Faculty of Pharmacy, 205
The Physical Object
ID Numbers
Open LibraryOL12854078M
ISBN 109155444709
ISBN 109789155444709

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In order to investigate the aggregation mechanisms of asphaltenes in toluene, a series of molecular dynamics simulations were performed on Violanthronebased model asphaltenes with different aliphatic/aromatic ratios.

Our simulation results show that the attraction between poly-aromatic cores is the main driving force for asphaltene aggregation in toluene, and that the extent of aggregation Cited by: Molecular dynamics (MD) simulations were used to study the aggregation of model molecules representing some structural features of asphaltenes in different solvents, namely, water, toluene, and heptane.

Three different model molecules with similar molecular weights were developed as representatives of continental- and archipelago-type structures of by: Hydrogen Bonding and Dynamic Crossover in Polyamide A Molecular Dynamics Simulation Study. Macromolecules41 (19), DOI: /ma Grégory Marque, Sylvie Neyertz, Jacques Verdu, Valéry Prunier and David Brown.

Molecular Dynamics Simulation Study of Water in Amorphous by: The aggregation behavior of asphaltenes in apolar solvents is studied using a molecular thermodynamic approach. The theory is based on a molecular model for asphaltene aggregates that describes them as aromatic cores, composed of stacked aromatic sheets Cited by: The molecular dynamics (MD) simulation method was used to simulate the aggregation of four types of surfactants at the oil/water interface.

The effect of different cations such as Na⁺, Mg². Several simulations for studying the dispersion/aggregation mechanism of nanoparticles in a polymer system using a molecular dynamics (MD) method have been reported (Liu et al., ; Patra and.

Abstract. This chapter deals with hydrophobic interaction mediated aggregation of clay particles in monohydric alcohol solutions.

Nanoclays of different aspect ratio, [Laponite (aspect ratio = 30) (L) and Na-Montmorillonite (aspect ratio = ) (MMT)] were used to pursue their physical properties in hydrophobic alcohol : Ravi Kumar Pujala. By using molecular dynamics (MD) simulation, biodegradable biopolymer chitosan as a carrier for the drug gemcitabine was investigated and the effect of thr Then water was added to the systems of drug and biopolymer and the effects of water on the interactions of drug and chitosan and on the drug loading efficiency were by: Molecular Dynamics (MD) constitutes the most convenient method of simulation for systems composed by molecules of relatively complex chemical structure.

These simulations should use appropriate forcefields to describe the interactions between different atoms. The MD simulations yield numerical trajectories of polymer by: Our molecular dynamics simulations show that while pinning of the contact line is a prerequisite for the stability of surface nanobubbles in open systems that can exchange gas with surrounding.

Molecular dynamics simulations have been used to characterize the structure of water around n-alcohols (methanol to butanol) in dilute aqueous solution. The autocorrelation functions of the transverse components of the mass and charge currents have been calculated in molecular-dynamics simulations of a number of model systems.

The frequency of the transverse optic mode lies roughly an amount ω p below that of its longitudinal counterpart, as suggested by the sum rule (), and is. Molecular dynamics simulation of hydrated Nafion at different temperatures is carried out to investigate the alteration of the physical properties of Nafion under unixial loading over.

Ahmad et al. explored the coarse-grained molecular dynamics (MD) of polymer–drug interactions between quaternary ammonium palmitoyl glycol chitosan and propofol. The drugs locate at the boundary between the hydrophobic core and the hydrophilic surface of the by:   Lv, Xiaoxing, Yue, Kai, Lei, Qingchun, and Zhang, Xinxin.

"A Molecular Dynamics Simulation of Au Nanoparticles Aggregation in Ionic Solution." Proceedings of the ASME Heat Transfer Summer Conference collocated with the ASME 7th International Conference on Energy Sustainability and the ASME 11th International Conference on Fuel Cell Science, Engineering Author: Xiaoxing Lv, Kai Yue, Qingchun Lei, Xinxin Zhang.

Phase behavior of aqueous polyacrylic acid solutions using atomistic molecular dynamics simulations of model oligomers. Polymer, DOI: /r Ramya D. Manga, Prateek K. Jha. Mathematical Models for Controlled Drug Release Through pH-Responsive Polymeric by: For systematic studies of the dynamics of biological systems, very often, experiments are carried out on a combination of several different types of neutron spectrometers to cover a large dynamic range.

Suitable instruments have been presented in Chapter 6, Sectionof Volume 44 within the present book Author: Tilo Seydel. This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source.

It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral by: computer using the molecular dynamics technique. The system evolves in time by the laws of classical dynamics, subject to an effective pair potential that incorporates the principal structural effects of many-body interactions in real static structural properties and the kinetic behavior have.

MolecularReactionDynamics Molecular Reaction Dynamics isabrandnewversionofthetextbyLevineand kdeliversanupdatedtreatmentofthisfundamentaltopic. A combination of ab initio calculations with a polarizable continuum solvent model and molecular dynamics simulations were used to quantify the relative cation-anion association free energies, i.e., the values of ΔΔG connected with replacing potassium with sodium in a contact ion pair with acetate or methylsulfate anion.

These two free energy differences are presented in Table by:   Additionally, molecular dynamics simulations on the binary mixtures of 1-ethylmethylimidazolium and 1-butylmethylimidazolium tetrafluoroborates with AN were performed.

The conductivity correlates with a composition of ion aggregates simplifying its by: 2. To evaluate the turpentine oil effect on the micelles’ structure of P in the presence of ethanol, we studied three different complex systems including P block copolymer, ethanol, oil, and water by hybrid particle–field molecular dynamics simulation method.

The system composition are reported in Table 2 (IV), (V), and (VIAuthor: Ying Zhao, Su-Min Ma, Bin Li, Antonio De Nicola, Nai-Sen Yu, Bin Dong. Since the invention of scanning tunneling microscopy (STM), 2D supramolecular architectures have been observed under various experimental conditions.

The construction of these architectures arises from the balance between interactions at the medium-solid interface. This review summarizes molecular motion observed in 2D-supramolecular structures on surfaces using nanospace resolution by: BACTERIAL ADSORPTION OF AQUEOUS HEAVY METALS: MOLECULAR SIMULATIONS AND SURFACE COMPLEXATION MODELS complexes that can be used to model the adsorption behavior.

ii Radial distribution functions from molecular dynamics simulations of M2+. Molecular dynamics in education Educators have been interested in molecular dynamics (MD) software since microcomputers were first available. Early efforts used a hard-sphere model that could reproduce ideal gas behavior re-markably well ().

More recently, the programming language NetLogo has been used to give stu-File Size: KB. Nanoparticle (NP) aggregation can not only change the unique properties of NPs but also affect NP transport and membrane penetration behavior in biological systems. Coarse-grained (CG) molecular dynamics (MD) simulations were performed in this work to investigate the aggregation behavior of NPs with different properties in ionic solutions under Cited by: 1.

Lupi L, et al. Hydration and aggregation in mono- and disaccharide aqueous solutions by gigahertz-to-terahertz light scattering and molecular dynamics simulations.

J Phys Chem B. ;(51)– by: 2. A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (δ) for the amorphous polymers which exhibit glass-rubber transition behavior.

The commercial forcefield “COMPASS” is used to support the atomistic simulations of the polymer. The temperature dependence behavior of δ for the polymer is modeled by running molecular dynamics Cited by:   Molecular dynamics simulations of self-emulsifying drug-delivery systems (SEDDS): influence of excipients on droplet nanostructure and drug localization.

Benson SP, Pleiss J. In this study, molecular dynamics (MD) simulations were applied to model the lipidic nanoscale droplets that form when self-emulsifying drug-delivery systems (SEDDS Cited by: Palm oil-based esters (POEs) are unsaturated and non-ionic esters with a great potential to act as chemical penetration enhancers and drug carriers for transdermal drug nano-delivery.

A ratio of palmitate ester and nonionic Tween80 with and without diclofenac acid was chosen from an experimentally determined phase diagram. Molecular dynamics simulations were performed for selected Cited by: To examine the self-assembly of cationic–anionic (catanionic) surfactant mixtures, we performed molecular dynamical (MD) simulations at fixed surfactant numbers but different ratios of cationic cetyltrimethylammonium bromide (CTAB) and anionic sodium octyl sulfate (SOS) aqueous mixtures, which were investigated previously (J.

Phys. Chem., –). Often, molecular modelling is used to design new materials, for which the accurate prediction of physical properties of realistic systems is required. These properties could be divided into two main groups: static equilibrium properties, like the binding constant of a drug to a receptor, and dynamic or non-equilibrium properties, like the Cited by: 3.

In this investigation we have performed molecular docking, molecular property prediction, drug-likeness score, and molecular dynamics (MD) simulation to develop a novel anti-HIV drug. We have screened 12 alkaloids from a medicinal plant Toddalia asiatica for its probabilistic binding with the active site of the HIVreverse transcriptase (HIV Cited by: 2.

@article{osti_, title = {Multiprobe Spectroscopic Inverstigation of Molecular-level Behavior within Aqueous 1-Butylmethylimidazolium Tetrafluoroborate}, author = {Sarkar, Abhra and Ali, Maroof and Baker, Gary A and Tetin, Sergey Y.

and Ruan, Qiaoqiao and Pandey, Siddharth}, abstractNote = {In this work, an array of molecular-level solvent featuressincluding solute-solvent/solvent.

@article{osti_, title = {Relaxation times and modes of disturbed aggregate distribution in micellar solutions with fusion and fission of micelles}, author = {Zakharov, Anatoly I.

and Adzhemyan, Loran Ts. and Shchekin, Alexander K., E-mail: [email protected]}, abstractNote = {We have performed direct numerical calculations of the kinetics of relaxation in the system of surfactant spherical.

Aggregate measures of water dynamics, for example, suggest that around 10–25% of water molecules in cells have slower reorientational dynamics, by around an order of magnitude, than those in the bulk (10, 11). It is generally assumed that this “slow water” is in some way engaged in hydrating macromolecules and other cytoplasmic by: Improving aqueous solubility and antitumor effects by nanosized gambogic acid Conjugation of hydrophilic polymers with small molecule drugs to produce polymer-drug conjugate systems has been demonstrated to be a viable formulation strategy for utilizing hydrophobic drugs in a water-soluble manner, which may offer advantages over the Cited by: Electrostatic forces enormously impact the structure, interactions, and function of biomolecules.

We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the.

In this study, we examined the influence of the dispersion solvent in three dipropylene-glycol/water (DPG/water) mixtures, with DPG contents of 0, Cited by:. Atomic Force Field Model of Molecular Systems. Molecular Dynamics Algorithm.

Numerical Integration of the Equations of Motion. Force Calculation and Long-range Interactions. Molecular Dynamics Is a Statistical Mechanics Method.

Limitations of Molecular Dynamics. Molecular Modeller Kit. Studies on Conformational Changes in ProteinsFile Size: KB.Molecular mechanism of CO2 and SO2 molecules binding to the air/liquid interface of 1-butylmethylimidazolium tetrafluoroborate ionic liquid: A Molecular dynamics .Abstract: We present results of the hybrid Monte Carlo/molecular dynamics simulations of the osmotic pressure of salt solutions of polyelectrolytes.

In our simulations, we used a coarse-grained representation of polyelectrolyte chains, counterions and salt ions. During simulation runs, we alternate Monte Carlo and molecular dynamics simulation by:

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