相关论文: Kinetics of drug release from clay using enhanced …
In this paper we develop two mathematical models to predict the release kinetics of a water soluble drug from a polymer/excipient matrix tablet. The first of our models consists of a random walk on a weighted graph, where the vertices of…
We present a mechanistic model of drug release from a multiple emulsion into an external surrounding fluid. We consider a single multi-layer droplet where the drug kinetics are described by a pure diffusive process through different liquid…
Local drug delivery has received much recognition in recent years, yet it is still unpredictable how drug efficacy depends on physicochemical properties and delivery kinetics. The purpose of the current study is to provide a useful…
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…
We have applied the Brouers-Sotolongo fractal kinetic equation (BSf(t,n,{\alpha})), improving notably the precision, to nine cases reported recently in the literature on drug release. The reason of using this equation is that it contains as…
We propose an enhanced approach to the extrapolation of mean potential forces acting on atoms of solute macromolecules due to their interactions with solvent atoms in complex biochemical liquids. It improves and extends previous…
The use of external restraints is ubiquitous in advanced molecular simulation techniques. In general, restraints serve to reduce the configurational space that is available for sampling, thereby reducing the computational demands associated…
Clays are a broad class of ubiquitous layered materials. Their specific chemophysical properties are intimately connected to their molecular structure, featuring repeating patterns broken by substitutions. Molecular dynamics simulations can…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
Drug delivery systems represent a promising strategy to treat cancer and to overcome the side effects of chemotherapy. In particular, polymeric nanocontainers have attracted major interest because of their structural and morphological…
Finite-dimensional dissipative dynamical systems with multiple time-scales are obtained when modeling chemical reaction kinetics with ordinary differential equations. Such stiff systems are computationally hard to solve and therefore,…
Typical bodily and environmental fluids encountered by biological swimmers consist of dissolved macromolecules such as proteins and polymers, often rendering them non Newtonian. To mimic such scenarios, we investigate the motion of swimming…
RNA function is intimately related to its structural dynamics. Molecular dynamics simulations are useful for exploring biomolecular flexibility but are severely limited by the accessible timescale. Enhanced sampling methods allow this…
We propose a mathematical model for computing drug release from multi-layer capsules. The diffusion problem in such heterogeneous layer-by-layer composite medium is described by a system of coupled partial differential equations, which we…
A new method that solves concurrently the multi-fluid and Maxwell's equations has been developed for plasma simulations. By calculating the stress tensor in the multi-fluid momentum equation by means of computational particles moving in a…
Releasing capsules are widely employed in biomedical applications as smart carriers of therapeutic agents, including drugs and bioactive compounds. Such delivery vehicles typically consist of a loaded core, enclosed by one or multiple…