RNA molecules play a vital role in biological processes within the cell, with significant implications for science and medicine. Notably, the biological functions exerted by specific RNA molecules...

Nature - Machine-learning systems in chemistry need accurate and accessible training data. Until they get it, they won’t achieve their potential.

Here, we show that alchemical free energy calculations can quantitatively compute the effect of mutations at the protein–protein interface. As a test case, we have used the protein complex formed by...

This viewpoint discusses the predictive power and impact of computational analyses and simulations to gain prospective, experimentally supported mechanistic insights into complex biological systems....

Functionalized nanoparticles (NPs) are at the frontier of nanoscience. They hold the promise of innovative applications for human health and technology. In this context, molecular dynamics (MD)...

Hoogsteen (HG) base pairs have a transient nature and can be structurally similar to Watson–Crick (WC) base pairs, making their occurrence and thermodynamic stability difficult to determine experim...

As part of the ongoing quest to find or construct large data sets for use in validating new machine learning (ML) approaches for bioactivity prediction, it has become distressingly common for...

Recent studies have shown that gold nanoparticles (AuNPs) functionalized with Zn(II) complexes can cleave phosphate esters and nucleic acids. Remarkably, such synthetic nanonucleases appear to...

We disclose a novel class of 6-amino-tetrahydroquinazoline derivatives that inhibit human topoisomerase II (topoII), a validated target of anticancer drugs. In contrast to topoII-targeted drugs...

Functionalized metal nanoparticles (NPs) hold great promise as innovative tools in nanomedicine. However, one of the main challenges is how to optimize their association with the cell membrane, which...

The sodium, potassium, and chloride cotransporter 1 (NKCC1) plays a key role in tightly regulating ion shuttling across cell membranes. Lately, its aberrant expression and function have been linked...

The Istituto Italiano di Tecnologia (Italian Institute of Technology – IIT) is a scientific research center financed by the Italian State that promotes techn...

Jahid et al. report a multipronged approach to discover a drug candidate that can bind CDC42 family GTPases and can inhibit their interaction with downstream effectors. This molecule selectively...

Job title: PhD Research Fellows in MSCA doctoral training network about targeting RNA with small molecules (266524), Employer: University of Bergen, Deadline: The application deadline has passed

Nature Communications - Splicing is a vital biological reaction and a druggable pathway to treat infection, genetic diseases and cancer. Here, the authors describe how splicing is modulated by...