相关论文: Kinetics of drug release from clay using enhanced …

Polymer-based long-acting injectables (LAIs) have transformed the treatment of chronic diseases by enabling controlled drug delivery, thus reducing dosing frequency and extending therapeutic duration. Achieving controlled drug release from…

Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain…

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…

Recently a new class of Monte Carlo methods, called Time Relaxed Monte Carlo (TRMC), designed for the simulation of the Boltzmann equation close to fluid regimes have been introduced. A generalized Wild sum expansion of the solution is at…

In this paper, we use Time Scale Calculus (TSC) to formulate and solve pharmacokinetic models exploring multiple dose dynamics. TSC is a mathematical framework that allows the modeling of dynamical systems comprising continuous and discrete…

The constrained nature of synthesizable chemical space poses a significant challenge for sampling molecules that are both synthetically accessible and possess desired properties. In this work, we present PrexSyn, an efficient and…

Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems at pressure and temperature relevant to geological carbon…

A lattice gas model is proposed for investigating the release of drug molecules on devices with semi-permeable, porous membranes in two and three dimensions. The kinetic of this model was obtained through the analytical solution of the…

A reliable prediction of 3D protein structures from sequence data remains a big challenge due to both theoretical and computational difficulties. We have previously shown that our kinetostatic compliance method (KCM) implemented into the…

Developing an efficient method to accelerate the speed of molecular dynamics is a central theme in the field of molecular simulation. One category among the methods are collective-variable-based methods, which rely on predefined collective…

In this paper we investigate the extent to which variable porosity drug-eluting coatings can provide better control over drug release than coatings where the porosity is constant throughout. In particular, we aim to establish the potential…

With the end of Moore's law and Dennard scaling, efficient training increasingly requires rethinking data volume. Can we train better models with significantly less data via intelligent subsampling? To explore this, we develop SICKLE, a…

The simulation of evacuation of pedestrians from skyscraper is a situation where the symmetry analysis method and equations of fluid dynamics finds to be very useful. When applied, they strongly reduce the number of free parameters used in…

First of all, this paper presents some improvements of DSMC method in the form of new schemes and approaches, that, for a wide class of problems, increase performance and reduce the demands on computer resources. The most important…

Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters. During the review period, a wide range of enhanced sampling…

Large parallel gains in the development of both computational resources as well as sampling methods have now made it possible to simulate dissociation events in ligand-protein complexes with all--atom resolution. Such encouraging progress,…

We present an approach to interface branching random walks with Markov chain Monte Carlo sampling, and to switch seamlessly between the two. The approach is discussed in the context of auxiliary-field quantum Monte Carlo (AFQMC) but is…

We report results of an experimental study, complemented by detailed statistical analysis of the experimental data, on the development of a more effective control method of drug delivery using a pH sensitive acrylic polymer. New copolymers…

Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…

Polymer gels are comprised of a three-dimensional, cross-linked network that can typically withstand the mechanical deformation associated with both swelling and de-swelling. Thus, gels can be designed with smart behaviors that require both…