Related papers: Drug absorption through a cell monolayer: a theore…
We consider a model for random deposition of monomers on a line with extrinsic precursor states. As the adsorbate coverage increases, the system develops non-trivial correlations due to the diffusion mediated deposition mechanism. In a…
We examine the three-dimensional clustering of C IV absorption-line systems, using an extensive catalog of QSO heavy-element absorbers drawn from the literature. We measure clustering by a volume-weighted integral of the correlation…
Purpose: We propose a general framework for quantifying predictive uncertainties of dose-related quantities and leveraging this information in a dose mimicking problem in the context of automated radiation therapy treatment planning.…
We describe simulations of Proteins and artificial pseudo-molecules interacting and shaping lipid bilayer membranes. We extract protein diffusion Parameters, membrane deformation profiles and the elastic properties of the used membrane…
Historical prescriptions and selected candidate drugs relevant to the current visit serve as important references for medication recommendation. However, in the absence of explicit intrinsic principles for semantic composition, existing…
The problem of monoenergetic neutral particle transport in a duct, where particles travel inside the duct walls, is treated using an approximate one-dimensional model. The one-dimensional model uses three-basis functions, as part of a…
Motivated by experimental observations in 3D/organoid cultures derived from glioblastoma, we develop a mathematical model where tumour aggregate formation is obtained as the result of nutrient-limited cell proliferation coupled with…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
We show the impact that scalar structures deformation and mixing has on the fate of plumes of waterborne contaminant transported through a chemically heterogeneous, partially adsorbing porous medium. Via pore-scale simulations, we follow…
We propose generalized additive partial linear models for complex data which allow one to capture nonlinear patterns of some covariates, in the presence of linear components. The proposed method improves estimation efficiency and increases…
Drug efficacy depends on its capacity to permeate across the cell membrane. We consider the prediction of passive drug-membrane permeability coefficients. Beyond the widely recognized correlation with hydrophobicity, we additionally…
Recent experimental investigations have revealed a non-Maxwellian absorption pattern in the rheological spectra of actin gels, which was interpreted in terms of transient bonds. Here we examine the consequences of reversible crosslinking on…
A molecular model is proposed of a bilayer consisting of fully saturated DPPC and mono unsaturated DOPC. The model not only encompasses the constant density within the hydrophobic core of the bilayer, but also the tendency of chain segments…
This thesis is about the study of complex systems through simple models. Our work evidences the relevance of this kind of modeling in science, which provides us with a better understanding of nature at minimum cost. The fundamentals tools…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…
We introduce a solvable model of a nonlinear double-barrier structure, described by a generalized effective-mass equation with a nonlinear coupling term. This model is interesting in its own right for possible new applications, as well as…
We are concerned with the estimation of the exterior surface and interior summaries of tube-shaped anatomical structures. This interest is motivated by two distinct scientific goals, one dealing with the distribution of HIV microbicide in…
State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing networks to capture local chemistry, yet the generated molecules…
The importance of collective cellular migration during embryogenesis and tissue repair asks for a sound understanding of underlying principles and mechanisms. Here, we address recent in vitro experiments on cell monolayers which show that…