Epigenetic proteins (EP) play a role in the progression of a wide range of diseases, including autoimmune disorders, neurological disorders, and cancer. Recognizing their different functions has prompted researchers to investigate them as potential t...
Journal of chemical theory and computation
Apr 11, 2024
The Protein Structure Transformer (PeSTo), a geometric transformer, has exhibited exceptional performance in predicting protein-protein binding interfaces and distinguishing interfaces with nucleic acids, lipids, small molecules, and ions. In this st...
Current opinion in structural biology
Apr 10, 2024
Structure-based virtual screening can be a valuable approach to computationally select hit candidates based on their predicted interaction with a protein of interest. The recent explosion in the size of chemical libraries increases the chances of hit...
Journal of chemical information and modeling
Apr 8, 2024
Protein-DNA interactions are pivotal to various cellular processes. Precise identification of the hotspot residues for protein-DNA interactions holds great significance for revealing the intricate mechanisms in protein-DNA recognition and for providi...
Exploring the relationship between proteins and drugs plays a significant role in discovering new synthetic drugs. The Drug-Target Interaction (DTI) prediction is a fundamental task in the relationship between proteins and drugs. Unlike encoding prot...
Molecular docking, also termed ligand docking (LD), is a pivotal element of structure-based virtual screening (SBVS) used to predict the binding conformations and affinities of protein-ligand complexes. Traditional LD methodologies rely on a search a...
Protein-protein interactions (PPI) play a crucial role in numerous key biological processes, and the structure of protein complexes provides valuable clues for in-depth exploration of molecular-level biological processes. Protein-protein docking tech...
Interdisciplinary sciences, computational life sciences
Apr 3, 2024
With the rapid development of NGS technology, the number of protein sequences has increased exponentially. Computational methods have been introduced in protein functional studies because the analysis of large numbers of proteins through biological e...
Deciphering the relationship between a gene and its genomic context is fundamental to understanding and engineering biological systems. Machine learning has shown promise in learning latent relationships underlying the sequence-structure-function par...
Journal of chemical information and modeling
Mar 29, 2024
Water molecules are integral to the structural stability of proteins and vital for facilitating molecular interactions. However, accurately predicting their precise position around protein structures remains a significant challenge, making it a vibra...
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