Related papers: Harnessing the Peripheral Surface Information Entr…
The elastic deformation of a soft solid induced by capillary forces crucially relies on the excess stress inside the solid-liquid interface. While for a liquid-liquid interface this "surface stress" is strictly identical to the "surface…
Due to inter-subunit communication, multisubunit enzymes usually hydrolyze ATP in a concerted fashion. However, so far the principle of this process remains poorly understood. In this study, from the viewpoint of statistical thermodynamics,…
Recent advances in AI for science have highlighted the power of contrastive learning in bridging heterogeneous biological data modalities. Building on this paradigm, we propose HIPPO (HIerarchical Protein-Protein interaction prediction…
We have investigated the potential energy surfaces for alanine chains consisting of three and six amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran angles Phi and Psi, which are…
We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass. Since the published work is not fully consistent, we provide a rigorous derivation of the local balance equations and…
Motivation: Machine learning based prediction of compound-protein interactions (CPIs) is important for drug design, screening and repurposing studies and can improve the efficiency and cost-effectiveness of wet lab assays. Despite the…
Topological surface states of Bi-doped PbSb2Te4 [Pb(Bi0.20Sb0.80)2Te4] are investigated through analyses of quasiparticle interference (QPI) patterns observed by scanning tunneling microscopy. Interpretation of the experimental QPI patterns…
Recent experiments have reported lower critical solution temperature (LCST) phase behavior of aqueous solutions of proteins induced by multivalent ions, where the solution phase separates upon heating. This phenomenon is linked to complex…
Understanding the stabilities of proteins in nanopores requires a quantitative description of confinement induced interactions between amino acid side chains. We use molecular dynamics simulations to study the nature of interactions between…
Information-theoretic ideas have provided numerous insights in the progress of fundamental physics, especially in our pursuit of quantum gravity. In particular, the holographic entanglement entropy is a very useful tool in studying AdS/CFT,…
Following [7,8], we analyze regularity properties of single-site probability distributions of the random potential and of the Integrated Density of States (IDS) in the Anderson models with infinite-range interactions and arbitrary…
This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing…
The presence of Rashba-like surface states (RSS) in the electronic structure of topological insulators (TIs) has been a longstanding topic of interest due to their significant impact on electronic and spin structures. In this study, we…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
Particle image (PI) overlap presents a significant challenge in single-camera particle tracking and sizing techniques such as Defocusing Particle Tracking Velocimetry (DPTV) and Interferometric Particle Imaging (IPI). In DPTV, overlap…
A goal of computational studies of protein-protein interfaces (PPIs) is to predict the binding site between two monomers that form a heterodimer. The simplest version of this problem is to rigidly re-dock the bound forms of the monomers,…
This study establishes a skier-ski-snow interaction (SSSI) model that integrates a 3D full-body musculoskeletal model, a flexible ski model, a ski-snow contact model, and an air resistance model. An experimental method is developed to…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…