S.N. Bose National Centre for Basic Sciences

Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations

Abstract Many crucial biomolecular processes, such as ligand dissociation and conformational switching, occur via multiple competing transition pathways. While standard rare-event sampling methodologies provide rigorous estimates of the global transition rate, they typically coll...

Ultrafast Charge, Spin, and Lattice Coupling Facilitates Spin Transport as Magnon–Polarons in Yttrium Iron Garnet

ABSTRACT Low spin damping and long spin‐polarization lifetimes are essential for spintronic and spin‐based energy‐conversion technologies, yet their microscopic origin in magnetic insulators remains poorly understood. Yttrium iron garnet (YIG), a prototypical magnetic insulator e...

Directional Roaming in Formaldehyde Revealed by Dynamics Simulations on a Machine-Learnt Potential

Abstract The photodissociation study of formaldehyde (HCHO) is a benchmark for unveiling different types of unimolecular reactions. The roaming mechanism in HCHO is one such reaction that has been of great interest to chemists. Here, we utilize a machine learning approach, combin...

Phenylalanine Fibrils Seed Native Lysozyme to Form Membrane-Active Pathological Complexes at Physiological Conditions

Abstract Accumulation of metabolites at pathological concentrations can trigger nonclassical protein aggregation pathways that remain poorly understood. Here, we explore the molecular mechanism by which the metabolite phenylalanine (Phe), known to form amyloid-like fibrils in Phe...

Lewis Acid Integrated Bifunctional Covalent Organic Framework for Photocatalytic Regioselective C3-Carbonylation of Indoles

Abstract The regioselective carbonylation of indoles have attracted significant recent attention owing to the ubiquitous presence of indole derivatives in pharmaceuticals and natural products. Aldehydes are very appealing as effective carbonylation sources; however, methods to ac...

Intrinsic Electric Field Driven High Sensitive Photodetection in Alloy TMDC MoSSe

ABSTRACT Alloying offers an effective way to improve the functionality of transition metal dichalcogenides (TMDCs) in both fundamental research and optoelectronic applications, as it allows for engineering their electronic and optical properties. This study investigates the optoe...

Discovery of a Compact Hub-Filament System in G286.21+0.17 with JWST and ALMA: Insights into Protocluster Formation and Competitive Accretion

Abstract We present a multi-wavelength study of the massive protocluster G286.21+0.17 (G286) using JWST near-infrared (NIR) imaging and ALMA H13CO+(1–0) observations. The JWST images uncover a compact (∼0.5 pc) hub-filament system (HFS), comprising a dense central hub connected b...

New insights on mutual information in the island approach to the Page curve

Abstract In this article, we have presented one of the very important observations, regarding the behavior of mutual information of two different sets of subsystems in the after Page time scenario. This provides us with some deep insights about the redistribution of geometrical c...

Quantum steering based on partial state information

Abstract Exploiting partial knowledge of a qubit in terms of its basis-dependent measure of imaginarity, we formulate a steering criterion for bipartite qubit systems, which requires two dichotomic measurements at the untrusted side and two mutually unbiased bases at the trusted...