Since 2000, Molecule of the Month articles have highlighted functional stories about biomolecular structures in the Protein Data Bank. The central motivation behind the feature is to provide a user-friendly introduction to the PDB archive, which currently includes over 215,000 entries of experimental data from X-ray crystallography, 3D electron microscopy, and NMR investigations. Accessible language and comprehensible images are used to explore structural stories ranging from genetic mechanisms to current threats to global health. Articles are viewed ∼1 million times annually by students and researchers around the world. Readers have enthusiastically embraced the series, and repurpose articles and illustrations in classrooms and other creative endeavors. The Molecule of the Month and related training, outreach, and educational materials are presented at PDB-101 (PDB101.RCSB.org), the education portal of the RCSB Protein Data Bank. RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE- SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.

The easiest and often most useful way to work with experimentally determined or computationally predicted structures of biomolecules is by viewing their three‐dimensional (3D) shapes using a molecular visualization tool. Mol* was collaboratively developed by RCSB Protein Data Bank (RCSB PDB, RCSB.org ) and Protein Data Bank in Europe (PDBe, PDBe.org ) as an open‐source, web‐based, 3D visualization software suite for examination and analyses of biostructures. It is capable of displaying atomic coordinates and related experimental data of biomolecular structures together with a variety of annotations, facilitating basic and applied research, training, education, and information dissemination. Across RCSB.org , the RCSB PDB research‐focused web portal, Mol* has been implemented to support single‐mouse‐click atomic‐level visualization of biomolecules (e.g., proteins, nucleic acids, carbohydrates) with bound cofactors, small‐molecule ligands, ions, water molecules, or other macromolecules. RCSB.org Mol* can seamlessly display 3D structures from various sources, allowing structure interrogation, superimposition, and comparison. Using influenza A H5N1 virus as a topical case study of an important pathogen, we exemplify how Mol* has been embedded within various RCSB.org tools—allowing users to view polymer sequence and structure‐based annotations integrated from trusted bioinformatics data resources, assess patterns and trends in groups of structures, and view structures of any size and compositional complexity. In addition to being linked to every experimentally determined biostructure and Computed Structure Model made available at RCSB.org , Standalone Mol* is freely available for visualizing any atomic‐level or multi‐scale biostructure at rcsb.org/3d-view .

The online Molecule of the Month series authored by David S. Goodsell and published by the Research Collaboratory for Structural Biology Protein Data Bank at PDB101.RCSB.org has highlighted stories about the biomolecular structures driving fundamental biology, biomedicine, bioenergy, and biotechnology since January 2000. A new chapter begins in 2025: Janet Iwasa has taken over as the series creator of stories about critically important biological macromolecules in a rapidly changing world.

A fundamental challenge for specialists in any field is communicating the importance and intricacies of their work to those outside of it. The 2024 Transactions Symposium held at the 74th annual meeting of the American Crystallographic Association: Structural Science Society was designed to address two pivotal themes concerning the promotion and understanding of structural science: first, pedagogical approaches of teaching structural science, emphasizing the methodologies that enhance student learning and second, strategies to capture the interest of non-specialists and the general public. By reflecting on what makes experts passionate about their field and what they wish others understood about it, the symposium highlighted actionable insight into bridging gaps and fostering a broader appreciation for structural science.

Molecular origami offers an offline way to explore the 3D structures of biology. Visit PDB101.rcsb.org to download free paper models of DNA, green fluorescent protein, viruses, and more.

A lattice-based method is presented for creating 3D models of entire bacterial nucleoids integrating ultrastructural information cryoelectron tomography, genomic and proteomic data, and experimental atomic structures of biomolecules and assemblies. The method is used to generate models of the minimal genome bacterium JCVI-Syn3A, producing a series of models that test hypotheses about transcription, condensation, and overall distribution of the genome. Lattice models are also used to generate atomic models of an entire JCVI-Syn3A cell.

The advent of cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), coupled with computational modeling, has enabled the creation of integrative 3D models of viruses, bacteria, and cellular organelles. These models, composed of thousands of macromolecules and billions of atoms, have historically posed significant challenges for manipulation and visualization without specialized molecular graphics tools and hardware. With the recent advancements in GPU rendering power and web browser capabilities, it is now feasible to render interactively large molecular scenes directly on the web. In this work, we introduce Mesoscale Explorer, a web application built using the Mol* framework, dedicated to the visualization of large-scale molecular models ranging from viruses to cell organelles. Mesoscale Explorer provides unprecedented access and insight into the molecular fabric of life, enhancing perception, streamlining exploration, and simplifying visualization of diverse data types, showcasing the intricate details of these models with unparalleled clarity.

In January 2024, a targeted conference, ‘CellVis2’, was held at Scripps Research in La Jolla, USA, the second in a series designed to explore the promise, practices, roadblocks, and prospects of creating, visualizing, sharing, and communicating physical representations of entire biological cells at scales down to the atom.

The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB, RCSB.org), the US Worldwide Protein Data Bank (wwPDB, wwPDB.org) data center for the global PDB archive, provides access to the PDB data via its RCSB.org research-focused web portal. We report substantial additions to the tools and visualization features available at RCSB.org, which now delivers more than 227000 experimentally determined atomic-level three-dimensional (3D) biostructures stored in the global PDB archive alongside more than 1 million Computed Structure Models (CSMs) of proteins (including models for human, model organisms, select human pathogens, crop plants and organisms important for addressing climate change). In addition to providing support for 3D structure motif searches with user-provided coordinates, new features highlighted herein include query results organized by redundancy-reduced Groups and summary pages that facilitate exploration of groups of similar proteins. Newly released programmatic tools are also described, as are enhanced training opportunities.

An integrative approach to visualization is used to create a visual snapshot of the structural biology of the polar microdomain of Caulobacter crescentus. The visualization is based on the current state of molecular and cellular knowledge of the microdomain and its cellular context. The collaborative process of researching and executing the visualization has identified aspects that are well determined and areas that require further study. The visualization is useful for dissemination, education, and outreach, and the study lays the groundwork for future 3D modeling and simulation of this well-studied example of a cellular condensate.

Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), founding member of the Worldwide Protein Data Bank (wwPDB), is the US data center for the open-access PDB archive. As wwPDB-designated Archive Keeper, RCSB PDB is also responsible for PDB data security. Annually, RCSB PDB serves >10 000 depositors of three-dimensional (3D) biostructures working on all permanently inhabited continents. RCSB PDB delivers data from its research-focused RCSB.org web portal to many millions of PDB data consumers based in virtually every United Nations-recognized country, territory, etc. This Database Issue contribution describes upgrades to the research-focused RCSB.org web portal that created a one-stop-shop for open access to ∼200 000 experimentally-determined PDB structures of biological macromolecules alongside >1 000 000 incorporated Computed Structure Models (CSMs) predicted using artificial intelligence/machine learning methods. RCSB.org is a ‘living data resource.’ Every PDB structure and CSM is integrated weekly with related functional annotations from external biodata resources, providing up-to-date information for the entire corpus of 3D biostructure data freely available from RCSB.org with no usage limitations. Within RCSB.org, PDB structures and the CSMs are clearly identified as to their provenance and reliability. Both are fully searchable, and can be analyzed and visualized using the full complement of RCSB.org web portal capabilities.

Condensates have emerged as a new way to understand how cells are organized, and have been invoked to play crucial roles in essentially all cellular processes. In this view, the cell is occupied by numerous assemblies, each composed of member proteins and nucleic acids that preferentially interact with each other. However, available visual representations of condensates fail to communicate the growing body of knowledge about how condensates form and function. The resulting focus on only a subset of the potential implications of condensates can skew interpretations of results and hinder the generation of new hypotheses. Here we summarize the discussion from a workshop that brought together cell biologists, visualization and computation specialists, and other experts who specialize in thinking about space and ways to represent it. We place the recent advances in condensate research in a historical perspective that describes evolving views of the cell; highlight different attributes of condensates that are not well-served by current visual conventions; and survey potential approaches to overcome these challenges. An important theme of these discussions is that the new understanding on the roles of condensates exposes broader challenges in visual representations that apply to cell biological research more generally.

In thinking back on Richard Lerner's impact on our lab's trajectory at Scripps Research, we see his fingerprints on all the efforts we have undertaken over the last 40 years. Immunology and virology have been a continuing driving focus in our software development and application within the Molecular Graphics Lab (now the Center for Computational Structural Biology - CCSB), spurred on by the marriage of chemistry with biology that Richard enabled at Scripps. Many of our earliest and continuing computational docking targets have been focused on HIV with collaborations with Chi-Huey Wong and Barry Sharpless. Along with subsequent computational work with Jeff Kelly, Reza Ghadiri, Udi Keinan and Ben Cravatt we have been able to sustain continuous efforts in developing and applying docking and other computational technologies to structural chemistry problems. In this remembrance, we give our reflections of Richard Lerner's character, vision, and his inspiration in our scientific lives and in the environment that he created at Scripps Research.

Aesthetics for the visualization of biomolecular structures have evolved over the years according to technological advances, user needs, and modes of dissemination. In this article, we explore the goals, challenges, and solutions that have shaped the current landscape of biomolecular imagery from the overlapping perspectives of computer science, structural biology, and biomedical illustration. We discuss changing approaches to rendering, color, human–computer interface, and narrative in the development and presentation of biomolecular graphics. With this historical perspective on the evolving styles and trends in each of these areas, we identify opportunities and challenges for future aesthetics in biomolecular graphics that encourage continued collaboration from multiple intersecting fields.

AlphaFold2 is a promising new tool for researchers to predict protein structures and generate high-quality models, with low backbone and global root-mean-square deviation (RMSD) when compared with experimental structures. However, it is unclear if the structures predicted by AlphaFold2 will be valuable targets of docking. To address this question, we redocked ligands in the PDBbind datasets against the experimental co-crystallized receptor structures and against the AlphaFold2 structures using AutoDock-GPU. We find that the quality measure provided during structure prediction is not a good predictor of docking performance, despite accurately reflecting the quality of the alpha carbon alignment with experimental structures. Removing low-confidence regions of the predicted structure and making side chains flexible improves the docking outcomes. Overall, despite high-quality prediction of backbone conformation, fine structural details limit the naive application of AlphaFold2 models as docking targets.

Scientific figures not only complement articles but can enhance them by depicting complex ideas in an informative and attractive manner. Similarly, other forms of visualization (i.e., animation, artwork, and video) can communicate scientific messages in an accessible manner. In this first article of the Special series: Scientific figure development, we hear from members of our scientific community who have a demonstrated passion for science communication; they share with us their motivation for and philosophies on the importance of communicating complex ideas through visual means.