Related papers: A schematic model for molecular affinity and bindi…
Nanoparticles functionalized with multiple ligands can be programmed to bind biological targets depending on the receptors they express, providing a general mechanism exploited in various technologies, from selective drug-delivery to…
Determination of binding affinity of proteins in the formation of protein complexes requires sophisticated, expensive and time-consuming experimentation which can be replaced with computational methods. Most computational prediction…
We consider the behaviour of a critical system in the presence of a gradient perturbation of the couplings. In the direction of the gradient an interface region separates the ordered phase from the disordered one. We develop a scaling…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
Binding of a ligand on a protein changes the flexibility of certain parts of the protein, which directly affects its function. These changes are not the same at each point, some parts become more flexible and some others become stiffer.…
For solving the longstanding materials science problem of correlating elastic properties of a solid material to the formation of cracks we present a new general concept. This concept is applied to the technologically most important cracks…
The growing correlation length observed in supercooled liquids as their temperature is lowered has been studied with the aid of a single occupancy cell model. This model becomes more accurate as the density of the system is increased. One…
Among the Renormalization Group Theory scaling rules relating critical exponents, there are hyperscaling rules involving the dimension of the system. It is well known that in Ising models hyperscaling breaks down above the upper critical…
We study the problem of learning the structure and parameters of the Ising model, a fundamental model of high-dimensional data, when observing the evolution of an associated Markov chain. A recent line of work has studied the natural…
We devise a method for predicting certain receptor-ligand binding behaviors, based on stochastic dynamical modelling. We consider the dynamics of a receptor binding to a ligand on the cell membrane, where the receptor and ligand perform…
In a previous paper, we examined a class of possible conformations for helically patterned filaments in contact with a bonding surface. In particular, we investigated geometries where contact between the pattern and the surface was improved…
The identification of microscopic models describing the low-energy properties of correlated materials has been a central goal of spectroscopic measurements. We demonstrate how 2D non-linear spectroscopy can be used to distinguish effective…
We analyze the phenomenon of stochastic resonance in an Ising-like system on a small-world network. The system, which is subject to the combined action of noise and an external modulation, can be interpreted as a stylized model of opinion…
We study the two-dimensional Ising model on a network with a novel type of quenched topological (connectivity) disorder. We construct random lattices of constant coordination number and perform large scale Monte Carlo simulations in order…
We study the statistical properties of Ising spin chains with finite (although arbitrary large) range of interaction between the elements. We examine mesoscopic subsystems (fragments of an Ising chain) with the lengths comparable with the…
Fibrous networks are ideal functional materials since they provide mechanical rigidity at low weight. Such structures are omnipresent in natural biomaterials from cells to tissues, as well as in man-made materials from polymeric composites…
We compute numerically the second and third order nonlinear magnetic susceptibilities of an Ising ladder model in the context of two-dimensional coherent spectroscopy by using the infinite time-evolving block decimation method. The Ising…
Interdependence is a fundamental ingredient to analyze the stability of many real-world complex systems featuring functional liasons. Yet, physical realizations of this coupling are still unknown, due to the lack of a theoretical framework…
We study the influence of the softness of the interparticle interactions on the fragility of a glass former, by considering three model binary mixture glass formers. The interaction potential between particles is a modified Lennard-Jones…
This study aims to develop a deep learning model for predicting the binding affinity of ligands targeting the Peroxisome Proliferator-Activated Receptor (PPAR) family, using 2D molecular descriptors. A dataset of 3,764 small molecules with…