Abstract: Accurate molecular representation plays a crucial role in expediting the process of drug discovery. Graph neural networks (GNNs) have demonstrated robust capabilities in molecular ...

Molecules can serve as versatile building blocks for quantum technologies, but they are much harder to control than atoms. (Representational image)NurPhoto Scientists have achieved a new level of ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. The interplay of specific surface interactions as well as ion and hydration ...

Ion channels are integral membrane proteins that regulate the passage of ions across cell membranes, thereby shaping processes as diverse as neuronal signaling, muscle contraction, and hormone ...

Open annotations (there are currently 0 annotations on this page). Whether a protein can properly carry out its role in a cell heavily depends on its unique three-dimensional shape. To understand the ...

Researchers have discovered how an ion channel in the brain's neurons has a kind of 'molecular memory', which contributes to the formation and preservation of lifelong memories. The researchers have ...

Understanding how molecules interact with ions is a cornerstone of chemistry, with applications from pollution detection and cleanup to drug delivery. In a series of new studies led by JILA Fellow and ...

In this work, we benchmark the accuracy of the density-functional tight-binding (DFTB) method, namely the long-range corrected second-order (LC-DFTB2) and third-order (DFTB3) models, for predicting ...

3D rendering of cubene, a cube-shaped molecule containing a highly strained double bond. Credit: Neil Garg lab It’s “pushing the limits of what geometric distortion looks like,” Garg says. Cubene and ...

Structure of Iridium (Ir) dimer complex showing an Ir-Ir bonding molecular orbital populated (left) and an Ir-Ir anti-bonding molecular orbital depopulated (right) by optical excitation. Attractive ...