Related papers: Harnessing the Peripheral Surface Information Entr…
The maximum entropy principle from statistical mechanics states that a closed system attains an equilibrium distribution that maximizes its entropy. We first show that for graphs with fixed number of edges one can define a stochastic edge…
While all the information required for the folding of a protein is contained in its amino acid sequence, one has not yet learned how to extract this information to predict the three--dimensional, biologically active, native conformation of…
Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. They involve physics beyond the reach of equilibrium statistical…
Motivation: Peptide-protein interactions (PepPIs) are central to cellular regulation and peptide therapeutics, but experimental characterization remains too slow for large-scale screening. Existing methods usually emphasize either…
Topographical and diffuse interface reconfigurations occur with a change in the solidification rate. In this article we pursue the hypothesis that the interface configuration during solidification is determined by the rate of entropy…
Entropy is a measure of heterogeneity widely used in applied sciences, often when data are collected over space. Recently, a number of approaches has been proposed to include spatial information in entropy. The aim of entropy is to…
We present our angle resolved photoelectron spectroscopy (ARPES) and density functional theory results on quaternary topological insulator (TI) BiSbTe1.25Se1.75 (BSTS) confirming the non-trivial topology of the surface state bands (SSBs) in…
Accurate prediction of protein-ligand binding affinity is crucial for rapid and efficient drug development. Recently, the importance of predicting binding affinity has led to increased attention on research that models the three-dimensional…
Native electrospray ionization/ion mobility-mass spectrometry (ESI/IM-MS) allows an accurate determination of low-resolution structural features of proteins. Yet, the presence of proton dynamics, observed already by us for DNA in the gas…
Physical systems behave according to their underlying dynamical equations which, in turn, can be identified from experimental data. Explaining data requires selecting mathematical models that best capture the data regularities. Identifying…
A key challenge in systems biology is the elucidation of the underlying principles, or fundamental laws, which determine the cellular phenotype. Understanding how these fundamental principles are altered in diseases like cancer is important…
The entrapment of bacteria near boundary surfaces is of biological and practical importance, yet the underlying physics is still not well understood. We demonstrate that it is crucial to include a commonly neglected entropic effect arising…
Most proteins perform their biological function by interacting with one or more molecular partners. In this respect, characterizing the features of the molecular surface, especially in the portions where the interaction takes place, turned…
Protein-protein interactions (PPIs) are governed by surface complementarity and hydrophobic interactions at protein interfaces. However, designing diverse and physically realistic protein structure and surfaces that precisely complement…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
We have performed a systematic investigation of the formation of topologically protected boundary states (TPBS) in topological/normal insulators (TI/NI) heterostructures. Using a recently developed scheme to construct {\it ab-initio}…
Sample selection improves the efficiency and effectiveness of machine learning models by providing informative and representative samples. Typically, samples can be modeled as a sample graph, where nodes are samples and edges represent…
Starting from the concept of entropy defect in thermodynamics, we construct the entropy formulation of space plasmas, and then use it to develop a measure of their stationarity. In particular, we show that statistics of this entropy results…
The interplay between topology and non-Hermiticity gives rise to exotic dynamic phenomena that challenge conventional wave-packet propagation and entanglement dynamics. While recent studies have established the non-Hermitian skin effect…
Ultrafast non-equilibrium dynamics offer a route to study the microscopic interactions that govern macroscopic behavior. In particular, photo-induced phase transitions (PIPTs) in solids provide a test case for how forces, and the resulting…