Swallowing Problems after Thyroidectomy.

 Thyroidectomy is a common procedure. Certain swallowing problems could happen after this surgery and affect the quality of life of the patient.  To evaluate swallowing after thyroidectomy in the early and late postoperative periods and to correlate subjective and objective parameters.

Erratum: Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride-Water Mixtures via Molecular Dynamics Simulation.

The authors wish to make the following changes to the published paper as listed below [...

Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics Simulations.

All-atom molecular dynamics simulations are utilized to determine the properties and mechanisms of cellulose dissolution using the ionic liquid tetrabutylphosphonium chloride (TBPCl)-water mixture, from 63.1 to 100 mol % water. The hydrogen bonding between small and large cellulose bundles with 18 and 88 strands, respectively, is compared for all concentrations.

Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride-Water Mixtures via Molecular Dynamics Simulation.

Thermodynamic, structural, and transport properties of tetrabutylphosphonium hydroxide (TBPH) and tetrabutylphosphonium chloride (TBPCl)-water mixtures have been investigated using all-atom molecular dynamics simulations in response to recent experimental work showing the TBPH-water mixtures capability as a cellulose solvent. Multiple transitional states exist for the water-ionic liquid (IL) mixture between 70 and 100 mol% water, which corresponds to a significant increase in water hydrogen bonds. The key transitional region, from 85 to 92.

On the Applicability of Force Fields To Study the Aggregation of Amyloidogenic Peptides Using Molecular Dynamics Simulations.

Molecular dynamics simulations play an essential role in understanding biomolecular processes such as protein aggregation at temporal and spatial resolutions which are not attainable by experimental methods. For a correct modeling of protein aggregation, force fields must accurately represent molecular interactions. Here, we study the effect of five different force fields on the oligomer formation of Alzheimer's Aβ peptide and two of its mutants: Aβ(F19V,F20V), which does not form fibrils, and Aβ(F19L) which forms fibrils faster than the wild type.

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics.

We present a multiresolution approach to compressing the degrees of freedom and potentials associated with molecular dynamics, such as the bond potentials. The approach suggests a systematic way to accelerate large-scale molecular simulations with more than two levels of coarse graining, particularly applications of polymeric materials. In particular, we derive explicit models for (arbitrarily large) linear (homo)polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions.

Translational Entropy and Dispersion Energy Jointly Drive the Adsorption of Urea to Cellulose.

The adsorption of urea on cellulose at room temperature has been studied using adsorption isotherm experiments and molecular dynamics (MD) simulations. The immersion of cotton cellulose into bulk urea solutions with concentrations between 0.01 and 0.

Linear, non-linear and plastic bending deformation of cellulose nanocrystals.

The deformation behaviour of cellulose nanocrystals under bending loads was investigated by using atomistic molecular dynamics (MD) simulations and finite element analysis (FEA), and compared with electron micrographs of ultrasonicated microfibrils. The linear elastic, non-linear elastic, and plastic deformation regions were observed with increasing bending displacements. In the linear elastic region, the deformation behaviour was highly anisotropic with respect to the bending direction.

Classification of precursors in nanoscale droplets.

Molecular precursors, ultrathin films that precede spreading droplets, are still far from being understood, despite intensive study. The inherent microscopic length scales make small-scale experimental techniques and molecular simulation ideal methods to study this phenomenon. Previous work on molecular precursors using nanoscale droplets, however, consistently suffers from incorrect measurement of the dimensions of the precursor film.

Requirements for the Formation and Shape of Microscopic Precursors in Droplet Spreading.

While the mass transport mechanisms and dynamics of molecular precursors, ultrathin films that precede spreading droplets, are well understood, the requirements for their formation and the reasons for the occurrence of different precursor shapes remain unclear. In this work, we study these requirements using molecular dynamics simulations of spreading droplets and extensive free energy computations. For a simple simulation model, we demonstrate that with growing droplet-substrate attraction, spreading passes succesively through regimes with no precursor, a monolayer precursor, and a continuously growing precursor.

Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations.

We provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of classical trajectories. Simulations of the inception stage of methane oxidation are used to demonstrate our methodology. The agreement of pathways and rates with available literature data reveals the potential of reactive molecular dynamics studies for developing quantitative reaction models.

Effect of Water Content in N-Methylmorpholine N-Oxide/Cellulose Solutions on Thermodynamics, Structure, and Hydrogen Bonding.

Native crystalline cellulose is notoriously difficult to dissolve due to its dense hydrogen bond network between chains and weaker hydrophobic forces between cellulose sheets. N-Methylmorpholine N-oxide (NMMO), the solvent behind the Lyocell process, is one of the most successful commercial solvents for the nonderivatized dissolution of cellulose. In this process, water plays a very important role.

Oligomer Formation of Toxic and Functional Amyloid Peptides Studied with Atomistic Simulations.

Amyloids are associated with diseases, including Alzheimer's, as well as functional roles such as storage of peptide hormones. It is still unclear what differences exist between aberrant and functional amyloids. However, it is known that soluble oligomers formed during amyloid aggregation are more toxic than the final fibrils.

Smoothing of contact lines in spreading droplets by trisiloxane surfactants and its relevance for superspreading.

Superspreading, the greatly enhanced spreading of aqueous solutions of trisiloxane surfactants on hydrophobic substrates, is of great interest in fundamental physics and technical applications. Despite numerous studies in the last 20 years, the superspreading mechanism is still not well understood, largely because the molecular scale cannot be resolved appropriately either experimentally or using continuum simulations. The absence of molecular-scale knowledge has led to a series of conflicting hypotheses based on different assumptions of surfactant behavior.

Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water content.

We study the dynamics of the formation of multiple hydrogen bonds between ionic liquid anions and cellulose using molecular dynamics simulations. We examine fifteen different ionic liquids composed of 1-alkyl-3-methylimidazolium cations ([Cnmim], n = 1, 2, 3, 4, 5) paired with either chloride, acetate or dimethylphosphate. We map the transitions of anions hydrogen bonded to cellulose into different bonding states.

Atomistic potentials for trisiloxane, alkyl ethoxylate, and perfluoroalkane-based surfactants with TIP4P/2005 and application to simulations at the air-water interface.

The mechanism of superspreading, the greatly enhanced spreading of water droplets facilitated by trisiloxane surfactants, is still under debate, largely because the role and behavior of the surfactants cannot be sufficiently resolved by experiments or continuum simulations. Previous molecular dynamics studies have been performed with simple model molecules or inaccurate models, strongly limiting their explanatory power. Here we present a force field dedicated to superspreading, extending existing quantum-chemistry-based models for the surfactant and the TIP4P/2005 water model ( Abascal et al.

Coating thickness and coverage effects on the forces between silica nanoparticles in water.

The structure and interactions of coated silica nanoparticles have been studied in water using molecular dynamics simulations. For 5 nm diameter amorphous silica nanoparticles, we studied the effects of varying the chain length and grafting density of polyethylene oxide on the nanoparticle coating's shape and on nanoparticle-nanoparticle effective forces. For short ligands of length n = 6 and n = 20 repeat units, the coatings are radially symmetric while for longer chains (n = 100) the coatings are highly anisotropic.

The role of the cation in the solvation of cellulose by imidazolium-based ionic liquids.

We present a systematic molecular dynamics study examining the roles of the individual ions of different alkylimidazolium-based ionic liquids in the solvation of cellulose. We examine combinations of chloride, acetate, and dimethylphosphate anions paired with cations of increasing tail length to elucidate the precise role of the cation in solvating cellulose. In all cases we find that the cation interacts with the nonpolar domains of cellulose through dispersion interactions, while interacting electrostatically with the anions bound at the polar domains of cellulose.

Multilevel summation for dispersion: a linear-time algorithm for r(-6) potentials.

We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics simulations [R. D. Skeel, I.

Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation.

Long-range dispersion interactions have a critical influence on physical quantities in simulations of inhomogeneous systems. However, the perceived computational overhead of long-range solvers has until recently discouraged their implementation in molecular dynamics packages. Here, we demonstrate that reducing the cutoff radius for local interactions in the recently introduced particle-particle particle-mesh (PPPM) method for dispersion [Isele-Holder et al.

Observed mechanism for the breakup of small bundles of cellulose Iα and Iβ in ionic liquids from molecular dynamics simulations.

Explicit, all-atom molecular dynamics simulations are used to study the breakup of small bundles of cellulose Iα and Iβ in the ionic liquids [BMIM]Cl, [EMIM]Ac, and [DMIM]DMP. In all cases, significant breakup of the bundles is observed with the initial breakup following a common underlying mechanism. Anions bind strongly to the hydroxyl groups of the exterior strands of the bundle, forming negatively charged complexes.

Effects of water concentration on the structural and diffusion properties of imidazolium-based ionic liquid-water mixtures.

We have used molecular dynamics simulations to study the properties of three ionic liquid (IL)-water systems: 1-butyl-3-methylimidazolium chloride ([bmim]Cl), 1-ethyl-3-methylimidazolium acetate ([emim][Ac]), and 1,3-dimethylimidazolium dimethylphosphate ([dmim][DMP]). We observe the transition of those mixtures from pure IL to aqueous solution by analyzing the changes in important bulk properties (density) and structural and bonding properties (radial distribution functions, water clustering, hydrogen bonding, and cationic stacking) as well as dynamical properties (diffusion coefficients) at 12 different concentration samplings of each mixture, ranging from 0.0 to 99.

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's O(N log N) scaling behavior allows its application to large-scale simulations.

Fully atomistic simulations of the response of silica nanoparticle coatings to alkane solvents.

Molecular dynamics simulations are used to study the effect of passivating ligands of varying lengths grafted to a nanoparticle and placed in various alkane solvents. Average height and density profiles for methyl-terminated alkoxylsilane ligands (-O-Si(OH)(2)(CH(2))(n)CH(3), with n = 9, 17, and 35) attached to a 5-nm-diameter amorphous silica nanoparticle with coverages of between 1.0 and 3.

The effects of chloride binding on the behavior of cellulose-derived solutes in the ionic liquid 1-butyl-3-methylimidazolium chloride.

The structure and diffusion of various linear and ringed solutes are examined in two different solvents, the ionic liquid 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) and SPC/E water, using molecular dynamics (MD) simulations. The formation of distinctly ordered local solvent environments around these solutes is observed. Specifically, spatial distribution functions reveal significant ordering of the solvents around the solutes with chloride-hydroxyl group interactions largely dictating these arrangements.