Czech Academy of Sciences, Heyrovsky Institute

Poised for Allostery: Specific Interactions Underlie Precise Positioning of the C-Terminal Tail in Phosphofructokinase-1

Abstract Disordered terminal segments often regulate enzymes, but how such flexible elements achieve the spatial precision required for allostery remains poorly understood. Using human phosphofructokinase-1 as a model system, we combine enhanced-sampling molecular dynamics simula...

Dissociative Electron Attachment in 1,3-Dimethyl-5-Thiocyanatouracil at Different Hydration Conditions

Abstract 5-Thiocyanato-2′-deoxyuridine has emerged as a promising radiosensitizer for cancer radiotherapy. Upon X-ray irradiation, hydrated electrons generated in the tumor microenvironment can interact with this molecule, forming reactive transient species capable of inducing da...

Decoding the mechanism of quantum entanglement and gravitationally induced wave function collapse in diatomic molecules

This paper provides a physical mechanism for entanglement as phase-locked sharing of a common virtual photon cloud in diatomic molecules, and for its collapse when fused graviton flux exceeds threshold.

Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin–Orbit Couplings

Abstract Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long time scales often remain beyond their reach. To address this, the accelerated SH scheme mitigates this limitation by scaling the driving forces of such processes, e...

Influence of Extraframework Metal Species on the Kinetics and Spatial Distribution of Coke during Methanol-to-Hydrocarbons Conversion over ZSM-5 Catalysts

Abstract The incorporation of selected extraframework cations is a common approach to tuning the performance of zeolite catalysts in industrially relevant methanol-to-hydrocarbons (MTH) conversion processes, although the mechanistic origin of their effects remains incompletely un...

Resolving pulsed electric field effects on proteins in bulk aqueous solution

Externally applied macroscopic electric fields can couple to protein charge distributions and potentially alter protein conformation and function. Whether they produce persistent changes in bulk aqueous protein solutions remains unresolved because electrode-based field delivery c...

Morphology-Driven Interfacial Coupling in Monolayer MoS2 on Gold

Abstract Properties of transition metal dichalcogenide monolayers are strongly modified when interfaced with metals rather than weakly interacting substrates such as SiO2. For monolayer MoS2 on Au, the vibrational spectrum serves as a sensitive probe of substrate-driven charge tr...

Tumor-SelectiveVascular Modulation by Acid-CleavableRetro-Inverso Bradykinin Conjugates Enhances the Antitumor Efficacyof Nanomedicine

Abstract Enhancing the tumor accumulation of nanomedicines through vascular modulation represents a promising strategy to improve anticancer drug delivery. Bradykinin (BK), a potent vasoactive peptide, can enhance intratumoral blood flow and vascular permeability; however, its cl...