Related papers: A thermodynamic metric quantitatively predicts dis…
Phase transitions are ubiquitous across life, yet hard to quantify and describe accurately. In this work, we develop an approach for characterizing generic attributes of phase transitions from very limited observations made deep within…
In this paper we propose a novel theoretical framework for interpreting long-range dynamical correlations unveiled in proteins through NMR measurements. The theoretical rationale relies on the hypothesis that correlated motions in proteins…
Understanding the training dynamics of deep neural networks remains a major open problem, with physics-inspired approaches offering promising insights. Building on this perspective, we develop a thermodynamic framework to describe the…
We derive a hydrodynamic description of metric-free active matter: starting from self-propelled particles aligning with neighbors defined by "topological" rules, not metric zones, -a situation advocated recently to be relevant for bird…
Depression is a severe mental disorder, and reliable identification plays a critical role in early intervention and treatment. Multimodal depression detection aims to improve diagnostic performance by jointly modeling complementary…
The relationship between interactions, flexibility and disorder in proteins has been explored from many angles: folding upon binding, flexibility of the core relative to the periphery, entropy changes, etc. In this work, we provide…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes and dynamics, but its application is limited by high computational cost. We present ProTDyn, a foundation…
Deep Material Network (DMN) has recently emerged as a data-driven surrogate model for heterogeneous materials. Given a particular microstructural morphology, the effective linear and nonlinear behaviors can be successfully approximated by…
Despite significant progress in static protein structure collection and prediction, the dynamic behavior of proteins, one of their most vital characteristics, has been largely overlooked in prior research. This oversight can be attributed…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…
A complex system comprises multiple interacting entities whose interdependencies form a unified whole, exhibiting emergent behaviours not present in individual components. Examples include the human brain, living cells, soft matter, Earth's…
Modern observations of the interstellar medium (ISM) in galaxies detect a variety of atomic and molecular species. The goal is to connect these observations to the astrochemical properties of the ISM. 3D hydro-chemical simulations attempt…
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficients. Computer simulations provide a structural resolution of…
RNA function is tied to secondary structure, operating through dynamic and heterogeneous structural ensembles. While current analysis tools typically output single static structures or averaged contact maps, chemical probing methods like…
I review recent results from numerical simulations on the structure and dynamics of the ISM, and attempt to put together a coherent dynamical scenario. In particular, I discuss results on 1) the spatial distribution of the gas components,…
Proteins play crucial roles in every cellular process by interacting with each other, with nucleic acids, metabolites, and other molecules. The resulting assemblies can be very large and intricate and pose challenges to experimental…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
Our understanding of physical processes in Photodissociation regions or Photon Dominated Regions (PDRs) largely depends on the ability of spectral synthesis codes to reproduce the observed infrared emission-line spectrum. In this paper, we…