Related papers: Pore-level Quantitative Structure-Activity Relatio…
We present a theoretical study of transport properties of a liquid comprised of particles uist1:/home/sokrates/egorov/oldhome/Pap41/Submit > m abs.tex We present a theoretical study of transport properties of a liquid comprised of particles…
One of the varieties of pores, often found in natural or artificial building materials, are the so-called blind pores of dead-end or saccate type. Three-dimensional model of such kind of pore has been developed in this work. This model has…
The rapid growth of spatial data urges the research community to find efficient processing techniques for interactive queries on large volumes of data. Approximate Query Processing (AQP) is the most prominent technique that can provide…
Membrane Proteins (MPs) account for around 15-39% of the human proteome and assume a critical role in a vast set of cellular and physiological mechanisms, including molecular transport, nutrient uptake, toxin and waste product clearance,…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…
High angular resolution diffusion imaging data is the observed characteristic function for the local diffusion of water molecules in tissue. This data is used to infer structural information in brain imaging. Nonparametric scalar measures…
Media and membranes composed of micrometric-diameter pores are well known in academia and industry to be capable of efficacious nanofiltration of fluids once the pore inner surfaces are coated with nanostructures. Given the large mismatch…
Understanding transcription factor dynamics is crucial for unraveling the regulatory mechanisms of gene expression that underpin cellular function and development. Measurements of transcription factor subcellular movements are essential for…
Lipid membranes, the barrier defining living cells and many of their sub-compartments, bind to a wide variety of nano- and micro-meter sized objects. In the presence of strong adhesive forces, membranes can strongly deform and wrap the…
Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR…
A pore-scale model is introduced for two-phase flow in dense packings of polydisperse spheres. The model is developed as a component of a more general hydromechanical coupling framework based on the discrete element method, which will be…
Quantum-mechanical van der Waals dispersion interactions play an essential role for both intra-protein and protein-water interactions -- the two main driving forces for the structure and dynamics of proteins in aqueous solution. Typically,…
The quartz crystal microbalance (QCM) is widely used to study surface adsorbed molecules, often of biological significance. However, the relation between raw acoustic response (frequency shift $\Delta f$ and dissipation factor $\Delta D$)…
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…
The use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the physical adsorption of these agents,…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
My dissertation is about the formulation and application of anisotropic hydrodynamics as a successful non-equilibrium hydrodynamics model for studying the QGP. For this purpose, I introduce the basic conformal anisotropic hydrodynamics…
For the first time the phenomenon of cellular structure coarsening are consistently analysed from the positions of kinetic, hydrodynamic and stochastodynamic theories of nonequilibrium statistical systems. Thereby micro-, meso- and…
Multisite protein phosphorylation plays a pivotal role in regulating cellular signaling and decision-making processes. In this study, we focus on the mathematical underpinnings and informational aspects of sequential, distributive…
Reactive transport in permeable porous media is relevant for a variety of applications, but poses a significant challenge due to the range of length and time scales. Multiscale methods that aim to link microstructure with the macroscopic…