Current opinion in structural biology
Mar 12, 2025
Recent years have seen tremendous developments in the use of machine learning models to link amino-acid sequence, structure, and function of folded proteins. These methods are, however, rarely applicable to the wide range of proteins and sequences th...
International journal of biological macromolecules
Mar 5, 2025
Affinity plays an essential role in the rate and stability of enzyme-catalyzed reactions, thus directly impacting the catalytic activity. In general, the predictive method for protein-ligand binding affinity mainly relies on high-resolution protein c...
Protein allostery is a fundamental biological regulatory mechanism that allows communication between distant locations within a protein, modifying its function in response to signals. Experimental techniques, such as NMR spectroscopy and cryo-electro...
Nowadays, multiple solutions are known for identifying ligand-protein binding sites. Another important task is labeling each point of a binding site with the appropriate atom type, a process known as pseudo-ligand generation. The number of solutions ...
Protein sequence design is a highly challenging task, aimed at discovering new proteins that are more functional and producible under laboratory conditions than their natural counterparts. Deep learning-based approaches developed to address this prob...
Current opinion in structural biology
Feb 21, 2025
Large Language Models for proteins, namely protein Language Models (pLMs), have begun to provide an important alternative to capturing the information encoded in a protein sequence in computers. Arguably, pLMs have advanced importantly to understandi...
Current opinion in structural biology
Feb 20, 2025
Deep generative models that learn from the distribution of natural protein sequences and structures may enable the design of new proteins with valuable functions. While the majority of today's models focus on generating either sequences or structures...
At the subcellular level, macromolecules self-assemble to form molecular machinery in which the assembly modes play critical roles: the structural integrity of cell walls that allows mechanical growth, the maintenance and repair of the genetic materi...
Current opinion in structural biology
Feb 18, 2025
Fragment-based drug discovery is a technique that finds potent binding fragments to the binding hotspots and makes them a hit compound. The combination of fragments allows us to explore the large chemical space. Thus, it becomes an effective methodol...
The journal of physical chemistry letters
Feb 18, 2025
Infrared (IR) spectroscopy and Raman spectroscopy are powerful tools for probing protein and peptide structures due to their capability to provide molecular fingerprints. As a popular spectral simulation method, the quantum chemistry (QC) calculation...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.