A5034611520- Lipid Membrane Structure and Behavior
- Spectroscopy and Quantum Chemical Studies
- Carbon Nanotubes in Composites
- Nanopore and Nanochannel Transport Studies
- Protein Structure and Dynamics
- Supramolecular Self-Assembly in Materials
- Surfactants and Colloidal Systems
- Bacteriophages and microbial interactions
- Material Dynamics and Properties
- Photoreceptor and optogenetics research
- Gold and Silver Nanoparticles Synthesis and Applications
- Fullerene Chemistry and Applications
- Pickering emulsions and particle stabilization
- Block Copolymer Self-Assembly
- Luminescence and Fluorescent Materials
- Force Microscopy Techniques and Applications
- Photochromic and Fluorescence Chemistry
- Theoretical and Computational Physics
- Supramolecular Chemistry and Complexes
- Machine Learning in Materials Science
- Advanced Polymer Synthesis and Characterization
- Polymer Surface Interaction Studies
- nanoparticles nucleation surface interactions
- Electrostatics and Colloid Interactions
- Molecular Communication and Nanonetworks
The University of Texas at Dallas
2014-2024
The University of Texas Southwestern Medical Center
2022
Methodist Richardson Medical Center
2014
National Institute of Advanced Industrial Science and Technology
2009-2011
University of Dallas
2011
Temple University
2010
University of the Sciences
2003-2009
University of Pennsylvania
2002-2007
Max Planck Institute of Colloids and Interfaces
2005
Schrodinger (United States)
2003
A hydrophilic directional slippery rough surface outperforms conventional liquid-repellent surfaces in water harvesting.
This article presents a topical review of coarse grain simulation techniques. First, we motivate these techniques with illustrative examples from biology and materials science. Next, approaches in the literature for increasing efficiency atomistic simulations are mentioned. Considerations related to specific modelling approach discussed at length, consequences arising loss detail given. Finally, large number results presented give reader feeling types problem which can be addressed.
Pump it up Carbon nanotube yarns can be used as electrochemical actuators because infiltration with ions causes a contraction in length and an expansion diameter. Either positive or negative cause this effect. Chu et al. constructed all-solid-state muscle that eliminated the need for electrolyte bath, which may expand potential its use applications. By infiltrating charged polymers, fibers start partially swollen, so increase through loss of ions. It is thus possible to overall stroke...
Synthetic and natural peptide assemblies can possess transport or conductance activity across biomembranes through the formation of nanopores. The fundamental mechanisms membrane insertion necessary for antimicrobial synthetic pore are poorly understood. We observe a lipid-assisted mechanism passive into model from molecular dynamics simulations. assembly used in study, generic nanotube functionalized with hydrophilic termini, is assisted crossing core by transleaflet lipid flips. Lipid...
A DPD model of PEO-based block copolymer vesicles in water is developed by introducing a new density based coarse graining and using experimental data for interfacial tension. Simulated as membrane patch, the excellent agreement with both area expansion modulus scaling hydrophobic core thickness molecular weight. Rupture simulations polymer vesicles, or "polymersomes", are presented to illustrate system sizes feasible DPD. The results should provide guidance theoretical derivations laws also...
Multiscale computer simulation algorithms are required to describe complex molecular systems with events occurring over a range of time and length scales. True multiscale simulations must solve the interface, or hand-shaking, problem coupling together different levels description in spatial regions system. If resolution move time, if material is allowed flow inter-region boundaries, mechanism be introduced into algorithm allow dynamically change its representation. While such highly...
Understanding mesoscopic phenomena in terms of the fundamental motions atoms and electrons poses a severe challenge for molecular simulation. This is being met by multiscale modeling techniques that aim to bridge between microscopic time length scales. In such different levels theory are combined describe system at number scales or resolutions. Here we review recent advancements adaptive hybrid simulations, which used separate spatial domains matter can diffuse from one region another with...
Biomimetic mineralization with metal–organic frameworks (MOF), typically zeolitic imidazolate framework-8 (ZIF-8), is an emerging strategy to protect sensitive biological substances against denaturing environmental stressors such as heat and proteolytic agents. Additionally, this same biomimetic process has the potential of being used create distinct core–shell architectures using genetically or chemically modified viral nanoparticles. Despite proliferation examples for ZIF-8 growth on...
An analysis of the structural and dynamical hydrogen bonding interactions at lipid water interface from a 10 ns molecular dynamics simulation hydrated dimyristoylphosphatidylcholine (DMPC) bilayer is presented. We find that average number bonds per oxygen atom varies depending on its position within lipid. Radial distribution functions are reported for interacting with oxygen, nitrogen, phosphorus atoms, as well lipid−lipid interactions. The extent inter- intramolecular lipid−water−lipid...
An algorithm is presented for the exact solution of evolution density matrix a mixed quantum-classical system in terms an ensemble surface hopping trajectories. The comprises quantum subsystem coupled to classical bath whose governed by Liouville equation. integral equation formulated concatenation segments phase space coordinates separated operators that change state and momenta. A hybrid Molecular Dynamics–Monte Carlo scheme which follows branching tree trajectories arising from action...
The statistical mechanics of systems whose evolution is governed by mixed quantum-classical dynamics investigated. algebraic properties the time operators and density matrix are examined compared to those full quantum mechanics. equilibrium that appears in this formulation stationary under a method for its calculation presented. response system an external force which applied from distant past when determined. structure resulting correlation function limits equivalent functions derived....
Supramolecular/macromolecular organic radical contrast agents (smORCAs) overcome many of the limitations nitroxide radicals for use in magnetic resonance imaging <italic>in vivo</italic> like poor stability and weak contrast.
Tobacco mosaic virus conjugated to TEMPO creates a new magnetic resonance imaging agent that detects superoxide produced in inflamed liver conditions.
Molecular dynamics simulations are carried out in a systematic manner to develop coarse grain model for multiple-of-three carbon n-alkanes. The procedure involves optimizing harmonic bond and bend parameters, Lennard-Jones nonbonded match observables taken from fully atomistic experiment. experimental values used consist of surface tension bulk density data. Scaling relations introduced allow the representation remaining As n increases these converge values. is assessed by comparing it both...
Nanoparticles (NPs) and surfactants can spontaneously concentrate at the interface between two immiscible liquids, such as oil water. Systems of high oil–water interfacial area, emulsions, are basis many industries consumer products. Although NPs currently incorporated into these applications, their mutual behavior is not completely understood. Here we present molecular dynamics simulations non-ionic surfactant in vicinity an interface. It was found that low concentration show cooperative...
We report the synthesis of one new boronate ester-based covalent organic framework (COF) and two polymers (COPs) made with fluoranthene-containing monomers hexahydroxytriphenylene. The structure monomer heavily influences whether this material forms a highly ordered mesoporous or an amorphous, microporous (COP). fluoranthene was carried out using divergent strategy that allows for systematic structural variation ability to conduct careful structure–function study. found small variations in...
A new method is proposed to estimate the bending rigidity of lipid membranes from molecular dynamics simulations. An external cylindrical guiding potential used impose a sinusoidal deformation planar membrane. The obtained mean force acting on cylinder by calibrating against discretized Helfrich model that accounts for thermal fluctuations membrane surface. has been successfully applied dimyristoyl phosphatidylcholine bilayer simulated with coarse-grained model. well-converged was...
Water condensation plays a major role in wide range of industrial applications. Over the past few years, many studies have shown interest designing surfaces with enhanced water and removal properties. It is well known that heterogeneous nucleation outperforms homogeneous process. Because initiates on surface at small scale, it highly desirable to characterize water-surface interactions molecular level. Molecular dynamics (MD) simulations can provide direct insight into advance designs....
Self-organization of aqueous surfactants at a planar graphite-like surface is studied by means coarse-grain molecular dynamics simulations. The nonionic surfactant, n-alkyl poly(ethylene oxide), and water are both represented models while an implicit representation used for the graphite surface. observed morphology aggregated depends on alkyl chain length. Surfactants with short form monolayer thickness roughly equal to that alkane tail. On other hand, longer-tail continuous hemicylinders...
A coarse-grain model for amphiphilic diblock copolymers is developed by fitting the required parameters to properties taken from all-atom molecular dynamics simulations and experimental data. Computations with present yield spontaneous self-assembly of a random system into membrane bilayers when have lipid-like hydrophilic/hydrophobic ratio. The semiquantitatively reproduces number results that were not explicitly used in parametrization. In particular, polymers appropriate ratio...
The localization of nanoparticles (NPs) at fluid/fluid interfaces has emerged as an effective self-assembly method. To understand the fundamentals this mechanism, it is necessary to quantify physical behavior NPs in vicinity a fluid interface. Conventional theories treat NP rigid object whose equilibrium position dictated by balance its surface tensions with two fluids. However, most are functionalized “soft” organic layers which play large role determining shape NP. Through molecular...