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Editorial overview: Artificial intelligence methodologies in structural biology
Pratyush Tiwary is a Professor at the University of Maryland, College Park, where he holds the Millard and Lee Alexander P...
Membrane protein reconstitution : New possibilities for structural biology, biophysical methods, and antibody/drug discovery
Liguo Wang is the Director of Scientific Operations at the Laboratory for BioMolecular Structure at Brookhaven National La...
Dynamic characteristics of proteolysis-targeting chimera systems revealed by in silico computations
Proteolysis-targeting chimera (PROTAC), as a paradigm of proximity-inducing compounds, uses a unique bifunctional small-mo...
Computational modeling of protein–ligand interactions: From binding site identification to pose prediction and beyond
Protein-ligand modeling is a cornerstone of modern drug discovery, facilitating the identification and optimization of bio...
Resistance mutations, drug binding and drug residence times
The rapid evolution of microorganisms and cancer cells makes it difficult to treat tumours and infectious diseases, becaus...
Recent advances in DNA-encoded libraries: From covalent targeting to protein profiling
DNA-encoded libraries (DELs) are constructed using split-and-pool strategies that enable the systematic assembly of divers...
Allosteric solution to the problems of undruggable targets, drug toxicity, and emerging resistance
Volume 95, December 2025, 103172Author links open overlay panel, Though allostery is a well-established research field, it...
Chromatin higher-order folding as influenced by preferred values of linker DNA
Specific values of nucleosome spacing have long been associated with distinct chromatin organization, but recent studies r...
Navigating protein–nucleic acid sequence-structure landscapes with deep learning
A few years after AlphaFold revolutionised the field of protein structure prediction, the new frontiers and limitations in...
Understanding how structure shapes the architecture of homologous recombination
HRHomologous RecombinationROSReactive Oxygen SpeciesNHEJNon-homologous end joiningSSAsingle-strand annealingBIRbreak-induc...
Dictionary based approaches for studying intrinsic DNA shape in transcription factor recognition
Volume 95, December 2025, 103166Author links open overlay panel, , , Highlights•Methods to model large scale sequence-depe...
Drug targeting of protein-nucleic acid interactions
Protein–nucleic acid interactions are vital to gene regulation and disease, yet have long been considered “undruggable.” R...
TF paralogs—Natural experiments in DNA binding
Volume 95, December 2025, 103171Author links open overlay panel, Transcription factor (TF) paralogs provide unique insight...
Editorial overview: Protein-nucleic acid interactions: From origins to design
Elodie Laine is a professor in Computational Biology at the Computational, Quantitative, and Synthetic Biology Laboratory ...
Strategies for studying discrete heterogeneity in situ using cryo-electron tomography
Volume 95, December 2025, 103186Author links open overlay panelHighlights•Computational tools for heterogeneity analysis a...
Advances in automation for cryo-electron tomography data collection
Cryo-electron microscopy has become the preferred method for determining structures of macromolecular complexes both in is...
Labeling systems for cryo-electron tomography
Cryo-electron tomography (cryo-ET) allows researchers to visualize near-native cellular ultrastructure and determine the p...
Recent advances in artificial intelligence–driven biomolecular dynamics simulations based on machine learning force fields
Molecular dynamics (MD) simulation has become an indispensable computational technique in life sciences research, enabling...
Target engagement in bacterial and protozoan pathogens: in vitro and cellular assays for drug discovery
Bacterial and protozoan diseases continue to exact a heavy global toll. Neglected tropical diseases affect large populatio...
Recent advances in machine learning predictions of protein-ligand binding affinities
Protein–ligand interactions are fundamental to many biological processes and central to drug discovery. The binding affini...
Editorial overview: Catalysis and regulation (2024): Conformational dynamics of RNA and kinase signaling
Nicholas Levinson is an Associate Professor in the Department of Pharmacology at the University of Minnesota. His research...
A structural perspective on enzymes and their catalytic mechanisms
In this perspective, we analyse the progress made in our knowledge of enzyme sequences, structures and functions in the la...
Deciphering driving forces of biomolecular phase separation from simulations
Cookies are used by this site. Cookie SettingsAll content on this site: Copyright © 2025 Elsevier B.V., its licensors, an...
Recent advances in AI-driven protein-ligand interaction predictions
Structure-based drug discovery is a fundamental approach in modern drug development, leveraging computational models to pr...
Machine learning methods to study sequence–ensemble–function relationships in disordered proteins
Recent years have seen tremendous developments in the use of machine learning models to link amino-acid sequence, structur...
Leveraging protein structural information to improve variant effect prediction
Despite massive sequencing efforts, understanding the difference between human pathogenic and benign variants remains a ch...
Language models for protein design
The recent surge of large language models has shown that machines are capable of reading, understanding, and communicating...
Allosteric modulation of protein–protein interactions in signal transduction with Nanobodies
Allostery is a universal phenomenon whereby a perturbation by an effector at one site of a protein leads to a functional c...
Rational design of cyclic peptides, with an emphasis on bicyclic peptides
Cookies are used by this site. Cookie SettingsAll content on this site: Copyright © 2025 Elsevier B.V., its licensors, an...
Virtual reality in drug design: Benefits, applications and industrial perspectives
Virtual reality (VR) is a tool which has transformative potential in domains which involve the visualization of complex 3D...
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