An approach to improve efficiency and establish a background expectation for ligand potency optimization is described.

A SEPTA Route 47 bus got stuck in freshly poured concrete on Thursday, only two minutes after city crews repaired the road outside of Termini Brothers in South Philadelphia.

Emison et al. develop an information-theoretic framework that decomposes communication fidelity in gene regulatory networks. Applying this framework to single-cell RNA-seq data across aging tissues, they find that communication fidelity declines, driven primarily by shifting input distributions rather than increased channel noise.

Aberrant protein-protein interactions (PPIs) drive myriad diseases. Inhibiting these PPIs often relies on discovering molecules that bind to one of the proteins and hoping that this binding inhibits t...

The Wistar Institute Strengthens AI-Driven Drug Discovery with Recruitment of Computational Biophysicist Guangfeng Zhou Press Releases

Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort...

While advances in artificial intelligence have made protein design widely accessible, protein production and characterization remain a bottleneck. Protease-cleavable affinity tags are commonly used t....

The bacteriophage ΦX174 was the first genome to be sequenced and the first to be chemically synthesised. Here we present a complete map of the consequences of changing every nucleotide in the ΦX174 ge...

Conformational behavior of peptoids in low-dielectric solvents remains poorly understood despite its relevance to membrane environments. Here, conformations of N-(S)-1-phenylethylglycine (Nspe) homo-o...

Research assistant (praedoc) (f/m/d) DM-786

 By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity and success rates, showing p...

Atomistic structural ensembles of protein folding intermediates on the ribosome are resolved by comprehensive 19F nuclear magnetic resonance analyses integrated with molecular dynamics simulations, pr...

Instruct-ERIC is a pan-European research infrastructure in structural biology, making high-end technologies and methods available to all European researchers.

This work introduces the Runs N’ Poses dataset for benchmarking deep learning methods on the protein–ligand complex prediction task. It shows that current methods rely on memorization, challenging the...

Partial atomic charges are a fundamental component underlying classical molecular simulations, but assigning charges remains a computational bottleneck; many common methods rely on quantum mechanical ...

We are pleased to announce the release of openfe version 1.11!

YouTube video by Open Force Field Initiative

Molecular mechanics force fields enable atomistic simulations of complex systems that are too large for a quantum mechanical treatment. Simulation accuracy depends on the parameters employed in the fo...

Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...

Nature Chemistry - It is 100 years since the initial development of quantum mechanics, and not only did it bring with it a greater understanding of the world around us, it also introduced a new...

Machine Learning Interatomic Potentials (MLIPs), trained with Quantum Mechanics data, can model potential energy surfaces for molecular systems with very high accuracy and extreme speedups compared to...

Invent novel deep learning techniques for models of (bio)molecular structure, dynamics, reactivity and function. Design, implement, and iterate on model architectures and training algorithms (e.g., di...

Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...

Annual conference on Free Energy Methods in Drug Discovery